8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

C51H46N6S2 — CID 123631450

IUPAC8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CN(Cc1cc(C2NCCc4c2[nH]c2ccc(C)cc42)c(-c2ccc4ccn(C)c4c2)s1)CC3c1ccsc1-c1ccc2ccn(C)c2c1
InChIInChI=1S/C51H46N6S2/c1-29-5-11-43-38(21-29)36-13-17-52-48(49(36)54-43)40-25-35(59-51(40)34-10-8-32-15-19-56(4)46(32)24-34)26-57-27-41(47-42(28-57)39-22-30(2)6-12-44(39)53-47)37-16-20-58-50(37)33-9-7-31-14-18-55(3)45(31)23-33/h5-12,14-16,18-25,41,48,52-54H,13,17,26-28H2,1-4H3
InChIKeyULQXPAHQIDRBMD-UHFFFAOYSA-N
MW807.11 g/mol
LogP12.09
Rot. Bonds6

About 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole

8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (PubChem CID 123631450) has the molecular formula C51H46N6S2 and a molecular weight of 807.11 g/mol. Its IUPAC name is 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.

Molecular Properties

Compound Name8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
PubChem CID123631450
Molecular FormulaC51H46N6S2
Molecular Weight807.11 g/mol
Exact Mass806.32
IUPAC Name8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole
SMILESCc1ccc2[nH]c3c(c2c1)CN(Cc1cc(C2NCCc4c2[nH]c2ccc(C)cc42)c(-c2ccc4ccn(C)c4c2)s1)CC3c1ccsc1-c1ccc2ccn(C)c2c1
InChIInChI=1S/C51H46N6S2/c1-29-5-11-43-38(21-29)36-13-17-52-48(49(36)54-43)40-25-35(59-51(40)34-10-8-32-15-19-56(4)46(32)24-34)26-57-27-41(47-42(28-57)39-22-30(2)6-12-44(39)53-47)37-16-20-58-50(37)33-9-7-31-14-18-55(3)45(31)23-33/h5-12,14-16,18-25,41,48,52-54H,13,17,26-28H2,1-4H3
InChIKeyULQXPAHQIDRBMD-UHFFFAOYSA-N
XLogP12.09
TPSA56.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.11
LogP ≤ 512.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole with MolForge

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Related Compounds

5-(1H-indol-5-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142655
5-(1H-indol-6-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142657
US11420958, Ex. No. 228
CID 150976112
5-(1H-indol-4-yl)-1-methyl-3-thiophen-2-yl-2-thiophen-3-ylindole
CID 44142654
1-Thiophen-3-yl-9-[8-(1-thiophen-3-ylpyrido[3,4-b]indol-9-yl)octyl]pyrido[3,4-b]indole
CID 71539331
3-[[5-[bis(1H-indol-3-yl)methyl]thiophen-2-yl]-(1H-indol-3-yl)methyl]-1H-indole
CID 57326687
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-5-thiophen-2-yl-1H-indole
CID 9818612
Eletriptan hemisulfate
CID 9832589
3-[2-[7-[[3-[3-[2-(7-ethyl-2-azabicyclo[2.2.2]oct-5-en-2-yl)ethyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
CID 123232965
3-[2-[7-[[3-[3-[3-(7-ethyl-2-bicyclo[2.2.2]oct-5-enyl)propyl]-1-benzothiophen-6-yl]phenyl]methyl]-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethyl]-5-fluoro-1H-indole
CID 123951873
2,9-Dimethylcarbazole;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methyl-5-thiophen-2-ylthiophene;toluene
CID 159316625
2,9-Dimethylcarbazole;2,5-dimethylthiophene;1-ethyl-3,5-bis(trifluoromethyl)benzene;1-methyl-3,5-bis(trifluoromethyl)benzene;4-methylpyridine;1-methylpyrrolidine;2-methylselenophene;methylsulfanylbenzene;2-methylthiophene;2-methyl-5-thiophen-2-ylthiophene;toluene;1,4-xylene
CID 161507155

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The IUPAC name of 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole (CID 123631450) is 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole.
What is the SMILES notation for 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The canonical SMILES for 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is Cc1ccc2[nH]c3c(c2c1)CN(Cc1cc(C2NCCc4c2[nH]c2ccc(C)cc42)c(-c2ccc4ccn(C)c4c2)s1)CC3c1ccsc1-c1ccc2ccn(C)c2c1.
What is the InChIKey of 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
The InChIKey is ULQXPAHQIDRBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N6S2/c1-29-5-11-43-38(21-29)36-13-17-52-48(49(36)54-43)40-25-35(59-51(40)34-10-8-32-15-19-56(4)46(32)24-34)26-57-27-41(47-42(28-57)39-22-30(2)6-12-44(39)53-47)37-16-20-58-50(37)33-9-7-31-14-18-55(3)45(31)23-33/h5-12,14-16,18-25,41,48,52-54H,13,17,26-28H2,1-4H3.
What are the key properties of 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole?
8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole has a molecular weight of 807.11 g/mol, XLogP of 12.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[5-(1-methylindol-6-yl)-4-(6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)thiophen-2-yl]methyl]-4-[2-(1-methylindol-6-yl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indole is sourced from PubChem (CID 123631450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).