methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

C29H32N2O3S — CID 69001814

IUPACmethyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(C)s3)cn(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C29H32N2O3S/c1-19(2)21-8-10-22(11-9-21)28(32)30-15-5-6-16-31-18-25(27-14-7-20(3)35-27)24-13-12-23(17-26(24)31)29(33)34-4/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,32)
InChIKeyDBCSGHLYFGNALX-UHFFFAOYSA-N
MW488.65 g/mol
LogP6.80
Rot. Bonds9

About methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate

methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (PubChem CID 69001814) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
PubChem CID69001814
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC Namemethyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate
SMILESCOC(=O)c1ccc2c(-c3ccc(C)s3)cn(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1
InChIInChI=1S/C29H32N2O3S/c1-19(2)21-8-10-22(11-9-21)28(32)30-15-5-6-16-31-18-25(27-14-7-20(3)35-27)24-13-12-23(17-26(24)31)29(33)34-4/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,32)
InChIKeyDBCSGHLYFGNALX-UHFFFAOYSA-N
XLogP6.80
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate 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 methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The IUPAC name of methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate (CID 69001814) is methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate.
What is the SMILES notation for methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The canonical SMILES for methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is COC(=O)c1ccc2c(-c3ccc(C)s3)cn(CCCCNC(=O)c3ccc(C(C)C)cc3)c2c1.
What is the InChIKey of methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
The InChIKey is DBCSGHLYFGNALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-19(2)21-8-10-22(11-9-21)28(32)30-15-5-6-16-31-18-25(27-14-7-20(3)35-27)24-13-12-23(17-26(24)31)29(33)34-4/h7-14,17-19H,5-6,15-16H2,1-4H3,(H,30,32).
What are the key properties of methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate?
methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-methylthiophen-2-yl)-1-[4-[(4-propan-2-ylbenzoyl)amino]butyl]indole-6-carboxylate is sourced from PubChem (CID 69001814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).