but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C87H93Cl3N12O13 — CID 157455541

IUPACbut-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCOCC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C31H35ClN4O5.C29H32ClN3O5.C27H26ClN5O3/c1-3-4-17-40-31(39)36-12-11-26-27-18-23(32)7-10-28(27)33-29(26)30(36)22-5-8-25(9-6-22)41-20-24(38)19-34-13-15-35(16-14-34)21(2)37;1-2-3-14-37-29(35)33-11-10-24-25-17-21(30)6-9-26(25)31-27(24)28(33)20-4-7-23(8-5-20)38-19-22(34)18-32-12-15-36-16-13-32;1-2-3-14-36-27(34)33-13-11-22-23-16-20(28)7-10-24(23)31-25(22)26(33)19-5-8-21(9-6-19)35-15-4-12-32-18-29-17-30-32/h5-10,18,24,30,33,38H,11-17,19-20H2,1-2H3;4-9,17,22,28,31,34H,10-16,18-19H2,1H3;5-10,16-18,26,31H,4,11-15H2,1H3
InChIKeyBTHUOFYXPSGMCN-UHFFFAOYSA-N
MW1621.13 g/mol
LogP12.82
Rot. Bonds21

About but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 157455541) has the molecular formula C87H93Cl3N12O13 and a molecular weight of 1621.13 g/mol. Its IUPAC name is but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Namebut-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID157455541
Molecular FormulaC87H93Cl3N12O13
Molecular Weight1621.13 g/mol
Exact Mass1618.61
IUPAC Namebut-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCOCC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1
InChIInChI=1S/C31H35ClN4O5.C29H32ClN3O5.C27H26ClN5O3/c1-3-4-17-40-31(39)36-12-11-26-27-18-23(32)7-10-28(27)33-29(26)30(36)22-5-8-25(9-6-22)41-20-24(38)19-34-13-15-35(16-14-34)21(2)37;1-2-3-14-37-29(35)33-11-10-24-25-17-21(30)6-9-26(25)31-27(24)28(33)20-4-7-23(8-5-20)38-19-22(34)18-32-12-15-36-16-13-32;1-2-3-14-36-27(34)33-13-11-22-23-16-20(28)7-10-24(23)31-25(22)26(33)19-5-8-21(9-6-19)35-15-4-12-32-18-29-17-30-32/h5-10,18,24,30,33,38H,11-17,19-20H2,1-2H3;4-9,17,22,28,31,34H,10-16,18-19H2,1H3;5-10,16-18,26,31H,4,11-15H2,1H3
InChIKeyBTHUOFYXPSGMCN-UHFFFAOYSA-N
XLogP12.82
TPSA270.87 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001621.13
LogP ≤ 512.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate with MolForge

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Related Compounds

(4-Fluorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89671375
(4-Fluorocyclohexa-2,4-dien-1-yl) 6-chloro-1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 117755175
(4-Chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49833434
(4-methylphenyl) (1S)-6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 49833456
Prop-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887691
2-Methoxyethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887715
Ethyl 6-chloro-1-[4-[2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887764
Benzyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887853
Butan-2-yl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887858
Phenyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887945
Ethyl 6-chloro-1-[4-[6-(1,2,4-triazol-1-yl)hexoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57887965
(4-Chlorophenyl) 6-chloro-1-[4-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888009

Frequently Asked Questions

What is the IUPAC name of but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 157455541) is but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCN(C(C)=O)CC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CN2CCOCC2)cc1.CC#CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCCCn2cncn2)cc1.
What is the InChIKey of but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is BTHUOFYXPSGMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O5.C29H32ClN3O5.C27H26ClN5O3/c1-3-4-17-40-31(39)36-12-11-26-27-18-23(32)7-10-28(27)33-29(26)30(36)22-5-8-25(9-6-22)41-20-24(38)19-34-13-15-35(16-14-34)21(2)37;1-2-3-14-37-29(35)33-11-10-24-25-17-21(30)6-9-26(25)31-27(24)28(33)20-4-7-23(8-5-20)38-19-22(34)18-32-12-15-36-16-13-32;1-2-3-14-36-27(34)33-13-11-22-23-16-20(28)7-10-24(23)31-25(22)26(33)19-5-8-21(9-6-19)35-15-4-12-32-18-29-17-30-32/h5-10,18,24,30,33,38H,11-17,19-20H2,1-2H3;4-9,17,22,28,31,34H,10-16,18-19H2,1H3;5-10,16-18,26,31H,4,11-15H2,1H3.
What are the key properties of but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 1621.13 g/mol, XLogP of 12.82, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynyl 1-[4-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;but-2-ynyl 6-chloro-1-[4-[3-(1,2,4-triazol-1-yl)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 157455541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).