5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid

C25H24N2O2 — CID 141115498

IUPAC5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H24N2O2/c1-25(2,3)17-9-11-18(12-10-17)26-19-13-14-21-20(15-19)22(23(27-21)24(28)29)16-7-5-4-6-8-16/h4-15,26-27H,1-3H3,(H,28,29)
InChIKeyVLKAAJYYMZVAKO-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.57
Rot. Bonds4

About 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid

5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid (PubChem CID 141115498) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid
PubChem CID141115498
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid
SMILESCC(C)(C)c1ccc(Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1
InChIInChI=1S/C25H24N2O2/c1-25(2,3)17-9-11-18(12-10-17)26-19-13-14-21-20(15-19)22(23(27-21)24(28)29)16-7-5-4-6-8-16/h4-15,26-27H,1-3H3,(H,28,29)
InChIKeyVLKAAJYYMZVAKO-UHFFFAOYSA-N
XLogP6.57
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-(1H-indol-5-yl)benzenesulfonamide;5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 159239888
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
CID 68851208
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2-fluorophenyl)-1H-indole-2-carboxylic acid
CID 69246004
6-[[4-(4-tert-butylphenyl)sulfonylphenyl]methylamino]-3-phenyl-1H-indole-2-carboxylic acid
CID 141190073
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
CID 69245998
5-[(4-tert-butylphenyl)sulfonylamino]-N-cycloheptyl-3-phenyl-1H-indole-2-carboxamide
CID 58622331
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 58622320
5-[(4-tert-butylphenyl)sulfonylamino]-N-[(1R)-2-hydroxy-1-phenylethyl]-3-phenyl-1H-indole-2-carboxamide
CID 68851219
3-(1,3-benzodioxol-5-yl)-5-[(4-tert-butylphenyl)sulfonylamino]-1H-indole-2-carboxylic acid
CID 69244620
4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202698
5-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622313
[5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-1H-indol-2-yl] hydrogen carbonate
CID 68849323

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid (CID 141115498) is 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid is CC(C)(C)c1ccc(Nc2ccc3[nH]c(C(=O)O)c(-c4ccccc4)c3c2)cc1.
What is the InChIKey of 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid?
The InChIKey is VLKAAJYYMZVAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-25(2,3)17-9-11-18(12-10-17)26-19-13-14-21-20(15-19)22(23(27-21)24(28)29)16-7-5-4-6-8-16/h4-15,26-27H,1-3H3,(H,28,29).
What are the key properties of 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid?
5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 6.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylanilino)-3-phenyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 141115498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).