3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid

C20H21ClN2O3 — CID 3383399

IUPAC3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
SMILESCOc1cccc(-c2[nH]c3c(Cl)ccc(C(=O)O)c3c2CCCCN)c1
InChIInChI=1S/C20H21ClN2O3/c1-26-13-6-4-5-12(11-13)18-14(7-2-3-10-22)17-15(20(24)25)8-9-16(21)19(17)23-18/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3,(H,24,25)
InChIKeyZBJFHBHZXDLNHH-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.48
Rot. Bonds7

About 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid

3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid (PubChem CID 3383399) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
PubChem CID3383399
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
SMILESCOc1cccc(-c2[nH]c3c(Cl)ccc(C(=O)O)c3c2CCCCN)c1
InChIInChI=1S/C20H21ClN2O3/c1-26-13-6-4-5-12(11-13)18-14(7-2-3-10-22)17-15(20(24)25)8-9-16(21)19(17)23-18/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3,(H,24,25)
InChIKeyZBJFHBHZXDLNHH-UHFFFAOYSA-N
XLogP4.48
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
CID 3538439
4-[7-bromo-5-chloro-2-(3-methoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3608432
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
CID 5099964
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3649814
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
2-[4-chloro-2-(3-ethoxyphenyl)-7-methyl-1H-indol-3-yl]acetic acid
CID 3934205
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
6-(3-methoxyphenyl)-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 82384684

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid (CID 3383399) is 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid is COc1cccc(-c2[nH]c3c(Cl)ccc(C(=O)O)c3c2CCCCN)c1.
What is the InChIKey of 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid?
The InChIKey is ZBJFHBHZXDLNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-26-13-6-4-5-12(11-13)18-14(7-2-3-10-22)17-15(20(24)25)8-9-16(21)19(17)23-18/h4-6,8-9,11,23H,2-3,7,10,22H2,1H3,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid has a molecular weight of 372.85 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3383399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).