(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C31H29ClN4O3 — CID 91017304

IUPAC(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(OCCCn3ccnc3)c2)cc1
InChIInChI=1S/C31H29ClN4O3/c1-21-6-9-24(10-7-21)39-31(37)36-15-12-26-27-19-23(32)8-11-28(27)34-29(26)30(36)22-4-2-5-25(18-22)38-17-3-14-35-16-13-33-20-35/h2,4-11,13,16,18-20,30,34H,3,12,14-15,17H2,1H3
InChIKeyJYYOMWACVXRZJF-UHFFFAOYSA-N
MW541.05 g/mol
LogP6.94
Rot. Bonds7

About (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 91017304) has the molecular formula C31H29ClN4O3 and a molecular weight of 541.05 g/mol. Its IUPAC name is (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID91017304
Molecular FormulaC31H29ClN4O3
Molecular Weight541.05 g/mol
Exact Mass540.19
IUPAC Name(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(OCCCn3ccnc3)c2)cc1
InChIInChI=1S/C31H29ClN4O3/c1-21-6-9-24(10-7-21)39-31(37)36-15-12-26-27-19-23(32)8-11-28(27)34-29(26)30(36)22-4-2-5-25(18-22)38-17-3-14-35-16-13-33-20-35/h2,4-11,13,16,18-20,30,34H,3,12,14-15,17H2,1H3
InChIKeyJYYOMWACVXRZJF-UHFFFAOYSA-N
XLogP6.94
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-1-{[Acetyl-(2-chloro-benzyl)-amino]-methyl}-2-(1H-indol-3-yl)-ethyl]-2-(4-imidazol-1-yl-phenoxy)-acetamide
CID 10076383
6-Benzyloxy-1,1-dibutyl-3-(4-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 11049745
N-(4-chlorophenyl)-4-[[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]phenoxy]methyl]piperidine-1-carboxamide
CID 71574951
N-(4-chlorophenyl)-4-[[4-[6-methyl-3-(propan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenoxy]methyl]piperidine-1-carboxamide
CID 71574952
1-(4-Chlorophenyl)-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea
CID 71575134
(1R,3R)-3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030228
(1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 127030229
6-chloro-3-(imidazol-1-ylmethyl)-2-(4-methoxyphenyl)-1H-indole
CID 145952545
2-(1H-imidazol-2-ylmethyl)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 16188136
6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
CID 71457033
2-(4-chlorophenyl)-3-(imidazol-1-ylmethyl)-6-methoxy-1H-indole
CID 145952426
1-[2-(3-chlorophenyl)pyrrolidin-1-yl]-7-methoxy-9H-pyrido[3,4-b]indole
CID 145952144

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 91017304) is (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is Cc1ccc(OC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(OCCCn3ccnc3)c2)cc1.
What is the InChIKey of (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is JYYOMWACVXRZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3/c1-21-6-9-24(10-7-21)39-31(37)36-15-12-26-27-19-23(32)8-11-28(27)34-29(26)30(36)22-4-2-5-25(18-22)38-17-3-14-35-16-13-33-20-35/h2,4-11,13,16,18-20,30,34H,3,12,14-15,17H2,1H3.
What are the key properties of (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
(4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 541.05 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 6-chloro-1-[3-(3-imidazol-1-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 91017304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).