(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

C33H35N3O4S — CID 54584701

IUPAC(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C33H35N3O4S/c1-33(2,32(40)34-24-15-11-21(12-16-24)13-18-28(37)38)35-31(39)23-14-17-25-26(20-23)36(3)30(27-10-7-19-41-27)29(25)22-8-5-4-6-9-22/h7,10-20,22H,4-6,8-9H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b18-13+
InChIKeyKATWFNSVZJRYGN-QGOAFFKASA-N
MW569.73 g/mol
LogP7.20
Rot. Bonds8

About (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (PubChem CID 54584701) has the molecular formula C33H35N3O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
PubChem CID54584701
Molecular FormulaC33H35N3O4S
Molecular Weight569.73 g/mol
Exact Mass569.23
IUPAC Name(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid
SMILESCn1c(-c2cccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21
InChIInChI=1S/C33H35N3O4S/c1-33(2,32(40)34-24-15-11-21(12-16-24)13-18-28(37)38)35-31(39)23-14-17-25-26(20-23)36(3)30(27-10-7-19-41-27)29(25)22-8-5-4-6-9-22/h7,10-20,22H,4-6,8-9H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b18-13+
InChIKeyKATWFNSVZJRYGN-QGOAFFKASA-N
XLogP7.20
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.73
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid (CID 54584701) is (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is Cn1c(-c2cccs2)c(C2CCCCC2)c2ccc(C(=O)NC(C)(C)C(=O)Nc3ccc(/C=C/C(=O)O)cc3)cc21.
What is the InChIKey of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is KATWFNSVZJRYGN-QGOAFFKASA-N. The full InChI is InChI=1S/C33H35N3O4S/c1-33(2,32(40)34-24-15-11-21(12-16-24)13-18-28(37)38)35-31(39)23-14-17-25-26(20-23)36(3)30(27-10-7-19-41-27)29(25)22-8-5-4-6-9-22/h7,10-20,22H,4-6,8-9H2,1-3H3,(H,34,40)(H,35,39)(H,37,38)/b18-13+.
What are the key properties of (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 569.73 g/mol, XLogP of 7.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[(3-cyclohexyl-1-methyl-2-thiophen-2-ylindole-6-carbonyl)amino]-2-methylpropanoyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54584701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).