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

C26H26N2O2 — CID 3538439

IUPAC3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12
InChIInChI=1S/C26H26N2O2/c1-17-14-15-22(26(29)30)23-21(13-7-8-16-27)25(28-24(17)23)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3,(H,29,30)
InChIKeyUAAXGIPNIVHAPH-UHFFFAOYSA-N
MW398.51 g/mol
LogP5.79
Rot. Bonds7

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

3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid (PubChem CID 3538439) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
PubChem CID3538439
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid
SMILESCc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12
InChIInChI=1S/C26H26N2O2/c1-17-14-15-22(26(29)30)23-21(13-7-8-16-27)25(28-24(17)23)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3,(H,29,30)
InChIKeyUAAXGIPNIVHAPH-UHFFFAOYSA-N
XLogP5.79
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminobutyl)-2-(4-fluorophenyl)-7-methyl-1H-indole-4-carboxylic acid
CID 3484461
3-(4-aminobutyl)-7-chloro-2-(2-iodophenyl)-1H-indole-4-carboxylic acid
CID 3992091
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)-7-chloro-2-(3-methoxyphenyl)-1H-indole-4-carboxylic acid
CID 3383399
3-(4-aminobutyl)-7-chloro-2-quinolin-8-yl-1H-indole-4-carboxylic acid
CID 5099964
4-[4-chloro-2-(2-fluorophenyl)-7-methyl-1H-indol-3-yl]butan-1-amine
CID 4989795
4-[2-(2,3-dichlorophenyl)-4,7-dimethyl-1H-indol-3-yl]butan-1-amine
CID 5158000
4-[6-chloro-7-methyl-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 5214084
4-[7-fluoro-2-(2-phenylphenyl)-1H-indol-3-yl]butan-1-amine
CID 3911726
3-(4-aminobutyl)-2-(5-bromothiophen-2-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3579941
3-(4-aminobutyl)-2-(5-bromoquinolin-8-yl)-7-chloro-1H-indole-4-carboxylic acid
CID 3978721

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid?
The IUPAC name of 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid (CID 3538439) is 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid.
What is the SMILES notation for 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid?
The canonical SMILES for 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid is Cc1ccc(C(=O)O)c2c(CCCCN)c(-c3ccccc3-c3ccccc3)[nH]c12.
What is the InChIKey of 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid?
The InChIKey is UAAXGIPNIVHAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17-14-15-22(26(29)30)23-21(13-7-8-16-27)25(28-24(17)23)20-12-6-5-11-19(20)18-9-3-2-4-10-18/h2-6,9-12,14-15,28H,7-8,13,16,27H2,1H3,(H,29,30).
What are the key properties of 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid?
3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid has a molecular weight of 398.51 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-7-methyl-2-(2-phenylphenyl)-1H-indole-4-carboxylic acid is sourced from PubChem (CID 3538439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).