4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine

C122H96F2N18O5 — CID 158340114

IUPAC4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine
SMILESCOc1cc(-c2nc(CN)cc3c2[nH]c2ccccc23)ccc1O.NCc1cc2c([nH]c3ccccc32)c(-c2cc(F)cc(F)c2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cc3ccccc3c3ccccc23)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C26H19N3.C22H17N3.C19H15N3O2.C19H17N3O2.C18H13F2N3.C18H15N3O/c27-15-17-14-23-21-11-5-6-12-24(21)29-26(23)25(28-17)22-13-16-7-1-2-8-18(16)19-9-3-4-10-20(19)22;23-13-15-12-19-17-9-3-4-11-20(17)25-22(19)21(24-15)18-10-5-7-14-6-1-2-8-16(14)18;20-9-12-8-14-13-3-1-2-4-15(13)22-19(14)18(21-12)11-5-6-16-17(7-11)24-10-23-16;1-24-17-8-11(6-7-16(17)23)18-19-14(9-12(10-20)21-18)13-4-2-3-5-15(13)22-19;19-11-5-10(6-12(20)7-11)17-18-15(8-13(9-21)22-17)14-3-1-2-4-16(14)23-18;19-10-12-9-15-14-3-1-2-4-16(14)21-18(15)17(20-12)11-5-7-13(22)8-6-11/h1-14,29H,15,27H2;1-12,25H,13,23H2;1-8,22H,9-10,20H2;2-9,22-23H,10,20H2,1H3;1-8,23H,9,21H2;1-9,21-22H,10,19H2
InChIKeyGRBCISJBUXCMSI-UHFFFAOYSA-N
MW1932.23 g/mol
LogP25.94
Rot. Bonds13

About 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine

4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine (PubChem CID 158340114) has the molecular formula C122H96F2N18O5 and a molecular weight of 1932.23 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine.

Molecular Properties

Compound Name4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine
PubChem CID158340114
Molecular FormulaC122H96F2N18O5
Molecular Weight1932.23 g/mol
Exact Mass1930.78
IUPAC Name4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine
SMILESCOc1cc(-c2nc(CN)cc3c2[nH]c2ccccc23)ccc1O.NCc1cc2c([nH]c3ccccc32)c(-c2cc(F)cc(F)c2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cc3ccccc3c3ccccc23)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cccc3ccccc23)n1
InChIInChI=1S/C26H19N3.C22H17N3.C19H15N3O2.C19H17N3O2.C18H13F2N3.C18H15N3O/c27-15-17-14-23-21-11-5-6-12-24(21)29-26(23)25(28-17)22-13-16-7-1-2-8-18(16)19-9-3-4-10-20(19)22;23-13-15-12-19-17-9-3-4-11-20(17)25-22(19)21(24-15)18-10-5-7-14-6-1-2-8-16(14)18;20-9-12-8-14-13-3-1-2-4-15(13)22-19(14)18(21-12)11-5-6-16-17(7-11)24-10-23-16;1-24-17-8-11(6-7-16(17)23)18-19-14(9-12(10-20)21-18)13-4-2-3-5-15(13)22-19;19-11-5-10(6-12(20)7-11)17-18-15(8-13(9-21)22-17)14-3-1-2-4-16(14)23-18;19-10-12-9-15-14-3-1-2-4-16(14)21-18(15)17(20-12)11-5-7-13(22)8-6-11/h1-14,29H,15,27H2;1-12,25H,13,23H2;1-8,22H,9-10,20H2;2-9,22-23H,10,20H2,1H3;1-8,23H,9,21H2;1-9,21-22H,10,19H2
InChIKeyGRBCISJBUXCMSI-UHFFFAOYSA-N
XLogP25.94
TPSA396.35 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.23
LogP ≤ 525.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine with MolForge

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Related Compounds

[1-(4-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3-fluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-phenyl-9H-pyrido[3,4-b]indol-3-yl)methanamine;[1-[4-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine
CID 160881197
(E)-3-(4-aminophenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(3-hydroxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-3-(4-methoxyphenyl)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide;(E)-N-[[1-(4-methylphenyl)-9H-pyrido[3,4-b]indol-3-yl]methyl]-3-(3,4,5-trihydroxyphenyl)prop-2-enamide
CID 161434672
(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-18,20-dioxa-3,13-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,21]tetracosa-2(10),4,6,8,15,17(21),22-heptaene;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol
CID 159468523
(1S)-6,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7,16-dimethoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-7-fluoro-16-methoxy-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-6-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol;(1S)-16-methoxy-7-methyl-1,3,11,12,14,21-hexahydroyohimban-17-ol
CID 159635351
5-[[4-[2-(1,3-Benzodioxol-5-yl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole;3-[2-[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]piperazin-1-yl]ethyl]phenol;5-[[4-[2-(3-fluorophenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole;5-[[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methyl]-2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indole
CID 160346605
tris(2-methoxy-4-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenol) acetate
CID 52993607

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine?
The IUPAC name of 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine (CID 158340114) is 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine.
What is the SMILES notation for 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine?
The canonical SMILES for 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine is COc1cc(-c2nc(CN)cc3c2[nH]c2ccccc23)ccc1O.NCc1cc2c([nH]c3ccccc32)c(-c2cc(F)cc(F)c2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cc3ccccc3c3ccccc23)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1.NCc1cc2c([nH]c3ccccc32)c(-c2ccc3c(c2)OCO3)n1.NCc1cc2c([nH]c3ccccc32)c(-c2cccc3ccccc23)n1.
What is the InChIKey of 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine?
The InChIKey is GRBCISJBUXCMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3.C22H17N3.C19H15N3O2.C19H17N3O2.C18H13F2N3.C18H15N3O/c27-15-17-14-23-21-11-5-6-12-24(21)29-26(23)25(28-17)22-13-16-7-1-2-8-18(16)19-9-3-4-10-20(19)22;23-13-15-12-19-17-9-3-4-11-20(17)25-22(19)21(24-15)18-10-5-7-14-6-1-2-8-16(14)18;20-9-12-8-14-13-3-1-2-4-15(13)22-19(14)18(21-12)11-5-6-16-17(7-11)24-10-23-16;1-24-17-8-11(6-7-16(17)23)18-19-14(9-12(10-20)21-18)13-4-2-3-5-15(13)22-19;19-11-5-10(6-12(20)7-11)17-18-15(8-13(9-21)22-17)14-3-1-2-4-16(14)23-18;19-10-12-9-15-14-3-1-2-4-16(14)21-18(15)17(20-12)11-5-7-13(22)8-6-11/h1-14,29H,15,27H2;1-12,25H,13,23H2;1-8,22H,9-10,20H2;2-9,22-23H,10,20H2,1H3;1-8,23H,9,21H2;1-9,21-22H,10,19H2.
What are the key properties of 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine?
4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine has a molecular weight of 1932.23 g/mol, XLogP of 25.94, 13 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]-2-methoxyphenol;4-[3-(aminomethyl)-9H-pyrido[3,4-b]indol-1-yl]phenol;[1-(1,3-benzodioxol-5-yl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;[1-(3,5-difluorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanamine;(1-naphthalen-1-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine;(1-phenanthren-9-yl-9H-pyrido[3,4-b]indol-3-yl)methanamine is sourced from PubChem (CID 158340114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).