5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

C30H32N2O3S — CID 23627264

IUPAC5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc5[nH]ccc5c4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C30H32N2O3S/c1-18(2)32(29(33)22-6-4-19(3)5-7-22)26-17-27(36-28(26)30(34)35)21-10-8-20(9-11-21)23-12-13-25-24(16-23)14-15-31-25/h8-19,22,31H,4-7H2,1-3H3,(H,34,35)
InChIKeyZXHZKZNUWAFQFH-UHFFFAOYSA-N
MW500.66 g/mol
LogP7.83
Rot. Bonds6

About 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid

5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (PubChem CID 23627264) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
PubChem CID23627264
Molecular FormulaC30H32N2O3S
Molecular Weight500.66 g/mol
Exact Mass500.21
IUPAC Name5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc5[nH]ccc5c4)cc3)sc2C(=O)O)C(C)C)CC1
InChIInChI=1S/C30H32N2O3S/c1-18(2)32(29(33)22-6-4-19(3)5-7-22)26-17-27(36-28(26)30(34)35)21-10-8-20(9-11-21)23-12-13-25-24(16-23)14-15-31-25/h8-19,22,31H,4-7H2,1-3H3,(H,34,35)
InChIKeyZXHZKZNUWAFQFH-UHFFFAOYSA-N
XLogP7.83
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-thiophen-3-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311700
(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-thiophen-2-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311852
4'-((2,3-dimethyl-5-(thiophen-2-ylmethylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074894
2-[4-[[2-Methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 46233039
Ethyl 2-[2-(1H-indol-3-ylsulfanyl)acetamido]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4095436
2-[(E)-2-(1H-indol-5-yl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 71295840
4-[(E)-3-[1-(5-ethylthiophen-2-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 145979889
5-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-1H-indole-3-carboxylic acid
CID 156011972
2-[[1-(Thiophen-2-ylmethyl)indole-3-carbonyl]amino]benzoic acid
CID 172786890
4-Benzyl-7-hydroxy-N-[2-(1H-indol-3-YL)ethyl]-5-oxo-4H,5H-thieno[3,2-B]pyridine-6-carboxamide
CID 54734560
5-[4-[(3-Fluoropyridine-2-carbonyl)amino]phenyl]-3-[isopropyl-(4-methylcyclohexanecarbonyl)amino]thiophene-2-carboxylic acid
CID 25026482
US20240002339, Example 85
CID 170655458

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid (CID 23627264) is 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccc(-c4ccc5[nH]ccc5c4)cc3)sc2C(=O)O)C(C)C)CC1.
What is the InChIKey of 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
The InChIKey is ZXHZKZNUWAFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-18(2)32(29(33)22-6-4-19(3)5-7-22)26-17-27(36-28(26)30(34)35)21-10-8-20(9-11-21)23-12-13-25-24(16-23)14-15-31-25/h8-19,22,31H,4-7H2,1-3H3,(H,34,35).
What are the key properties of 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid?
5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid has a molecular weight of 500.66 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid is sourced from PubChem (CID 23627264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).