3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid

C26H24N2O2S — CID 3458963

IUPAC3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12
InChIInChI=1S/C26H24N2O2S/c1-15-9-11-19(26(29)30)23-18(7-4-5-13-27)25(28-24(15)23)16-10-12-22-20(14-16)17-6-2-3-8-21(17)31-22/h2-3,6,8-12,14,28H,4-5,7,13,27H2,1H3,(H,29,30)
InChIKeyFMNLXKHSFKMCKS-UHFFFAOYSA-N
MW428.56 g/mol
LogP6.49
Rot. Bonds6

About 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid

3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid (PubChem CID 3458963) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
PubChem CID3458963
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12
InChIInChI=1S/C26H24N2O2S/c1-15-9-11-19(26(29)30)23-18(7-4-5-13-27)25(28-24(15)23)16-10-12-22-20(14-16)17-6-2-3-8-21(17)31-22/h2-3,6,8-12,14,28H,4-5,7,13,27H2,1H3,(H,29,30)
InChIKeyFMNLXKHSFKMCKS-UHFFFAOYSA-N
XLogP6.49
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
CID 3538439
4-(2-dibenzothiophen-2-yl-7-propan-2-yl-1H-indol-3-yl)butan-1-amine
CID 3396019
3-(4-aminobutyl)-2-(3-chloro-2-pyridinyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3649814
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
4-[2-(1-benzothiophen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3879590
4-[7-methyl-2-(3-phenoxyphenyl)-1H-indol-3-yl]butan-1-amine
CID 3895862
4-[2-(4-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4546289
4-[5,7-dimethyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4603225
4-[4-chloro-2-(1-methoxynaphthalen-2-yl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 3449714
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-(7-fluoro-2-naphthalen-2-yl-1H-indol-3-yl)butan-1-amine
CID 3891466

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid (CID 3458963) is 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid is Cc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccc4sc5ccccc5c4c3)[nH]c12.
What is the InChIKey of 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid?
The InChIKey is FMNLXKHSFKMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-15-9-11-19(26(29)30)23-18(7-4-5-13-27)25(28-24(15)23)16-10-12-22-20(14-16)17-6-2-3-8-21(17)31-22/h2-3,6,8-12,14,28H,4-5,7,13,27H2,1H3,(H,29,30).
What are the key properties of 3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-2-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid has a molecular weight of 428.56 g/mol, XLogP of 6.49, 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-dibenzothiophen-2-yl-7-methyl-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3458963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).