2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide

C28H28N4O2 — CID 10366612

IUPAC2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(-c3cc4cc(C(=O)Nc5cccnc5)ccc4[nH]3)cc2)CC1
InChIInChI=1S/C28H28N4O2/c1-18-4-6-20(7-5-18)27(33)30-23-11-8-19(9-12-23)26-16-22-15-21(10-13-25(22)32-26)28(34)31-24-3-2-14-29-17-24/h2-3,8-18,20,32H,4-7H2,1H3,(H,30,33)(H,31,34)
InChIKeyLJMILJDBBZBXDI-UHFFFAOYSA-N
MW452.56 g/mol
LogP6.25
Rot. Bonds5

About 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide

2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide (PubChem CID 10366612) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
PubChem CID10366612
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(-c3cc4cc(C(=O)Nc5cccnc5)ccc4[nH]3)cc2)CC1
InChIInChI=1S/C28H28N4O2/c1-18-4-6-20(7-5-18)27(33)30-23-11-8-19(9-12-23)26-16-22-15-21(10-13-25(22)32-26)28(34)31-24-3-2-14-29-17-24/h2-3,8-18,20,32H,4-7H2,1H3,(H,30,33)(H,31,34)
InChIKeyLJMILJDBBZBXDI-UHFFFAOYSA-N
XLogP6.25
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The IUPAC name of 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide (CID 10366612) is 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide.
What is the SMILES notation for 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The canonical SMILES for 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide is CC1CCC(C(=O)Nc2ccc(-c3cc4cc(C(=O)Nc5cccnc5)ccc4[nH]3)cc2)CC1.
What is the InChIKey of 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The InChIKey is LJMILJDBBZBXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-18-4-6-20(7-5-18)27(33)30-23-11-8-19(9-12-23)26-16-22-15-21(10-13-25(22)32-26)28(34)31-24-3-2-14-29-17-24/h2-3,8-18,20,32H,4-7H2,1H3,(H,30,33)(H,31,34).
What are the key properties of 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 6.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylcyclohexanecarbonyl)amino]phenyl]-N-pyridin-3-yl-1H-indole-5-carboxamide is sourced from PubChem (CID 10366612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).