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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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).