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

C19H20ClN3O2 — CID 3649814

IUPAC3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ncccc3Cl)[nH]c12
InChIInChI=1S/C19H20ClN3O2/c1-11-7-8-13(19(24)25)15-12(5-2-3-9-21)17(23-16(11)15)18-14(20)6-4-10-22-18/h4,6-8,10,23H,2-3,5,9,21H2,1H3,(H,24,25)
InChIKeyJZHGEDMLPNDWDV-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.17
Rot. Bonds6

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

3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid (PubChem CID 3649814) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
PubChem CID3649814
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ncccc3Cl)[nH]c12
InChIInChI=1S/C19H20ClN3O2/c1-11-7-8-13(19(24)25)15-12(5-2-3-9-21)17(23-16(11)15)18-14(20)6-4-10-22-18/h4,6-8,10,23H,2-3,5,9,21H2,1H3,(H,24,25)
InChIKeyJZHGEDMLPNDWDV-UHFFFAOYSA-N
XLogP4.17
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.17
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
3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
CID 5099964
4-[2-(3-chloro-2-pyridinyl)-5,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 3434232
3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721
3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
CID 3992091
3-(4-aminobutyl)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
CID 3383399
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
CID 3458963
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5158000
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[4,7-dimethyl-2-(1,3-thiazol-2-yl)-1H-indol-3-yl]butan-1-amine
CID 3930669

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid (CID 3649814) is 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid is Cc1ccc(C(=O)O)c2c(CCCCN)c(-c3ncccc3Cl)[nH]c12.
What is the InChIKey of 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid?
The InChIKey is JZHGEDMLPNDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-11-7-8-13(19(24)25)15-12(5-2-3-9-21)17(23-16(11)15)18-14(20)6-4-10-22-18/h4,6-8,10,23H,2-3,5,9,21H2,1H3,(H,24,25).
What are the key properties of 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid has a molecular weight of 357.84 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3649814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).