2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide

C24H30N6O3 — CID 144568359

IUPAC2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide
SMILESCCNC(=O)c1c(NC(=O)/C(=C/N)CC#N)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12
InChIInChI=1S/C24H30N6O3/c1-3-27-23(32)20-18-10-9-17(30(2)24(33)15-7-5-4-6-8-15)13-19(18)28-21(20)29-22(31)16(14-26)11-12-25/h9-10,13-15,28H,3-8,11,26H2,1-2H3,(H,27,32)(H,29,31)/b16-14+
InChIKeyYLJLVFAJTTYRTG-JQIJEIRASA-N
MW450.54 g/mol
LogP3.16
Rot. Bonds7

About 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide

2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide (PubChem CID 144568359) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide.

Molecular Properties

Compound Name2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide
PubChem CID144568359
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide
SMILESCCNC(=O)c1c(NC(=O)/C(=C/N)CC#N)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12
InChIInChI=1S/C24H30N6O3/c1-3-27-23(32)20-18-10-9-17(30(2)24(33)15-7-5-4-6-8-15)13-19(18)28-21(20)29-22(31)16(14-26)11-12-25/h9-10,13-15,28H,3-8,11,26H2,1-2H3,(H,27,32)(H,29,31)/b16-14+
InChIKeyYLJLVFAJTTYRTG-JQIJEIRASA-N
XLogP3.16
TPSA144.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide 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 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide?
The IUPAC name of 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide (CID 144568359) is 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide.
What is the SMILES notation for 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide?
The canonical SMILES for 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide is CCNC(=O)c1c(NC(=O)/C(=C/N)CC#N)[nH]c2cc(N(C)C(=O)C3CCCCC3)ccc12.
What is the InChIKey of 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide?
The InChIKey is YLJLVFAJTTYRTG-JQIJEIRASA-N. The full InChI is InChI=1S/C24H30N6O3/c1-3-27-23(32)20-18-10-9-17(30(2)24(33)15-7-5-4-6-8-15)13-19(18)28-21(20)29-22(31)16(14-26)11-12-25/h9-10,13-15,28H,3-8,11,26H2,1-2H3,(H,27,32)(H,29,31)/b16-14+.
What are the key properties of 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide?
2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide has a molecular weight of 450.54 g/mol, XLogP of 3.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-amino-2-(cyanomethyl)prop-2-enoyl]amino]-6-[cyclohexanecarbonyl(methyl)amino]-N-ethyl-1H-indole-3-carboxamide is sourced from PubChem (CID 144568359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).