2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

C41H28F2N4O4S2 — CID 123585820

IUPAC2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1c(-c2cc(NC(=O)c3cc(F)cc(-c4ccc5[nH]cc(-c6scc(NC(=O)c7cccc(F)c7)c6C(=O)O)c5c4)c3)cs2)[nH]c2ccccc12
InChIInChI=1S/C41H28F2N4O4S2/c1-2-28-29-8-3-4-9-33(29)46-37(28)35-17-27(19-52-35)45-40(49)24-12-23(14-26(43)15-24)21-10-11-32-30(16-21)31(18-44-32)38-36(41(50)51)34(20-53-38)47-39(48)22-6-5-7-25(42)13-22/h3-20,44,46H,2H2,1H3,(H,45,49)(H,47,48)(H,50,51)
InChIKeyBVOGRBAUXZOKJL-UHFFFAOYSA-N
MW742.83 g/mol
LogP10.82
Rot. Bonds9

About 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid

2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (PubChem CID 123585820) has the molecular formula C41H28F2N4O4S2 and a molecular weight of 742.83 g/mol. Its IUPAC name is 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
PubChem CID123585820
Molecular FormulaC41H28F2N4O4S2
Molecular Weight742.83 g/mol
Exact Mass742.15
IUPAC Name2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
SMILESCCc1c(-c2cc(NC(=O)c3cc(F)cc(-c4ccc5[nH]cc(-c6scc(NC(=O)c7cccc(F)c7)c6C(=O)O)c5c4)c3)cs2)[nH]c2ccccc12
InChIInChI=1S/C41H28F2N4O4S2/c1-2-28-29-8-3-4-9-33(29)46-37(28)35-17-27(19-52-35)45-40(49)24-12-23(14-26(43)15-24)21-10-11-32-30(16-21)31(18-44-32)38-36(41(50)51)34(20-53-38)47-39(48)22-6-5-7-25(42)13-22/h3-20,44,46H,2H2,1H3,(H,45,49)(H,47,48)(H,50,51)
InChIKeyBVOGRBAUXZOKJL-UHFFFAOYSA-N
XLogP10.82
TPSA127.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.83
LogP ≤ 510.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-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-[3-[2-(2-aminophenyl)-1-(2-phenylethylsulfanyl)ethyl]-1H-indol-2-yl]-1H-indole-5-carboxylic acid
CID 91284659
2-[(3-fluorobenzoyl)amino]-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 46185886
4-(2,3-difluoro-4-methylphenyl)-2-(1H-indole-7-carbonylamino)thiophene-3-carboxylic acid
CID 53380627
4-[(3-fluorobenzoyl)amino]-2-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 68393454
4-[5-[3-[[4-(3-ethyl-1H-indol-2-yl)thiophen-2-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-2-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid
CID 90704477
5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159454313
1H-indol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 160573421
2-(3-fluoroanilino)-4-(1H-indol-3-yl)thiophene-3-carboxylic acid
CID 87499953
3-[4-(4-thiophen-2-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 19786684
3-[4-(4-thiophen-3-yl-1,2,3,6-tetrahydropyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 19786685
3-[4-(3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridin-2-yl)butyl]-1H-indole-5-carboxylic acid
CID 21243328
5-[4-(1H-indol-5-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 23627264

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid (CID 123585820) is 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is CCc1c(-c2cc(NC(=O)c3cc(F)cc(-c4ccc5[nH]cc(-c6scc(NC(=O)c7cccc(F)c7)c6C(=O)O)c5c4)c3)cs2)[nH]c2ccccc12.
What is the InChIKey of 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
The InChIKey is BVOGRBAUXZOKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F2N4O4S2/c1-2-28-29-8-3-4-9-33(29)46-37(28)35-17-27(19-52-35)45-40(49)24-12-23(14-26(43)15-24)21-10-11-32-30(16-21)31(18-44-32)38-36(41(50)51)34(20-53-38)47-39(48)22-6-5-7-25(42)13-22/h3-20,44,46H,2H2,1H3,(H,45,49)(H,47,48)(H,50,51).
What are the key properties of 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid?
2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid has a molecular weight of 742.83 g/mol, XLogP of 10.82, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[[5-(3-ethyl-1H-indol-2-yl)thiophen-3-yl]carbamoyl]-5-fluorophenyl]-1H-indol-3-yl]-4-[(3-fluorobenzoyl)amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 123585820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).