2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide

C25H27N5O3 — CID 123513734

IUPAC2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(C(N)=O)c(NC(=O)C3=CC=C(C#N)CC3)[nH]c2c1
InChIInChI=1S/C25H27N5O3/c1-30(25(33)17-5-3-2-4-6-17)18-11-12-19-20(13-18)28-23(21(19)22(27)31)29-24(32)16-9-7-15(14-26)8-10-16/h7,9,11-13,17,28H,2-6,8,10H2,1H3,(H2,27,31)(H,29,32)
InChIKeyIRKOTLJJBNKWJX-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.92
Rot. Bonds5

About 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide

2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide (PubChem CID 123513734) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide.

Molecular Properties

Compound Name2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide
PubChem CID123513734
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide
SMILESCN(C(=O)C1CCCCC1)c1ccc2c(C(N)=O)c(NC(=O)C3=CC=C(C#N)CC3)[nH]c2c1
InChIInChI=1S/C25H27N5O3/c1-30(25(33)17-5-3-2-4-6-17)18-11-12-19-20(13-18)28-23(21(19)22(27)31)29-24(32)16-9-7-15(14-26)8-10-16/h7,9,11-13,17,28H,2-6,8,10H2,1H3,(H2,27,31)(H,29,32)
InChIKeyIRKOTLJJBNKWJX-UHFFFAOYSA-N
XLogP3.92
TPSA132.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide?
The IUPAC name of 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide (CID 123513734) is 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide.
What is the SMILES notation for 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide?
The canonical SMILES for 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide is CN(C(=O)C1CCCCC1)c1ccc2c(C(N)=O)c(NC(=O)C3=CC=C(C#N)CC3)[nH]c2c1.
What is the InChIKey of 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide?
The InChIKey is IRKOTLJJBNKWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-30(25(33)17-5-3-2-4-6-17)18-11-12-19-20(13-18)28-23(21(19)22(27)31)29-24(32)16-9-7-15(14-26)8-10-16/h7,9,11-13,17,28H,2-6,8,10H2,1H3,(H2,27,31)(H,29,32).
What are the key properties of 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide?
2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanocyclohexa-1,3-diene-1-carbonyl)amino]-6-[cyclohexanecarbonyl(methyl)amino]-1H-indole-3-carboxamide is sourced from PubChem (CID 123513734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).