1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid

C31H30FN3O4 — CID 66955478

IUPAC1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid
SMILESCNc1nc(Cc2ccc(OC)c(F)c2)c2c(c1CCCOCc1ccccc1)c1ccccc1n2C(=O)O
InChIInChI=1S/C31H30FN3O4/c1-33-30-23(12-8-16-39-19-20-9-4-3-5-10-20)28-22-11-6-7-13-26(22)35(31(36)37)29(28)25(34-30)18-21-14-15-27(38-2)24(32)17-21/h3-7,9-11,13-15,17H,8,12,16,18-19H2,1-2H3,(H,33,34)(H,36,37)
InChIKeyJYLBKZIZZVUFCK-UHFFFAOYSA-N
MW527.60 g/mol
LogP6.65
Rot. Bonds10

About 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid

1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid (PubChem CID 66955478) has the molecular formula C31H30FN3O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid.

Molecular Properties

Compound Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid
PubChem CID66955478
Molecular FormulaC31H30FN3O4
Molecular Weight527.60 g/mol
Exact Mass527.22
IUPAC Name1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid
SMILESCNc1nc(Cc2ccc(OC)c(F)c2)c2c(c1CCCOCc1ccccc1)c1ccccc1n2C(=O)O
InChIInChI=1S/C31H30FN3O4/c1-33-30-23(12-8-16-39-19-20-9-4-3-5-10-20)28-22-11-6-7-13-26(22)35(31(36)37)29(28)25(34-30)18-21-14-15-27(38-2)24(32)17-21/h3-7,9-11,13-15,17H,8,12,16,18-19H2,1-2H3,(H,33,34)(H,36,37)
InChIKeyJYLBKZIZZVUFCK-UHFFFAOYSA-N
XLogP6.65
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[[1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-hydroxypropyl)-9H-pyrido[3,4-b]indol-3-yl]amino]methyl]piperidin-1-yl]ethanone
CID 66955092
6-[(3-fluoro-4-methoxyphenyl)methyl]-1-oxo-4,7-dihydro-2H-indolo[2,3-c][1,7]naphthyridine-3-carboxylic acid
CID 90967718
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]-N-(2-phenylethyl)hexanediamide
CID 21282395
1-(3-fluoro-4-methoxyphenyl)-2-phenylmethoxyethanone
CID 62030398
3-(3-fluoro-4-methoxyphenyl)-N-[3-(furan-2-ylmethoxy)propyl]propanamide
CID 86914819
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
CID 101255865
3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155524478
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
(1S)-6-[(3-fluoro-4-methoxyphenyl)methyl]-3,3-dimethyl-1,2,4,7-tetrahydroindolo[2,3-c]quinolin-1-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid
CID 86641529
4-[[4-methoxy-8-(3-phenylmethoxypropoxy)naphthalen-1-yl]methyl]benzenesulfonyl chloride
CID 10720513
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid?
The IUPAC name of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid (CID 66955478) is 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid.
What is the SMILES notation for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid?
The canonical SMILES for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid is CNc1nc(Cc2ccc(OC)c(F)c2)c2c(c1CCCOCc1ccccc1)c1ccccc1n2C(=O)O.
What is the InChIKey of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid?
The InChIKey is JYLBKZIZZVUFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4/c1-33-30-23(12-8-16-39-19-20-9-4-3-5-10-20)28-22-11-6-7-13-26(22)35(31(36)37)29(28)25(34-30)18-21-14-15-27(38-2)24(32)17-21/h3-7,9-11,13-15,17H,8,12,16,18-19H2,1-2H3,(H,33,34)(H,36,37).
What are the key properties of 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid?
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid has a molecular weight of 527.60 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methoxyphenyl)methyl]-3-(methylamino)-4-(3-phenylmethoxypropyl)pyrido[3,4-b]indole-9-carboxylic acid is sourced from PubChem (CID 66955478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).