1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide

C27H28ClN5O2 — CID 72737054

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCn1ccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN5O2/c28-23-7-5-20(6-8-23)18-33-24-4-2-1-3-22(24)17-25(33)27(35)32-13-9-21(10-14-32)26(34)30-12-16-31-15-11-29-19-31/h1-8,11,15,17,19,21H,9-10,12-14,16,18H2,(H,30,34)
InChIKeyPODKUUDKGOYGIP-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.21
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide (PubChem CID 72737054) has the molecular formula C27H28ClN5O2 and a molecular weight of 490.01 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
PubChem CID72737054
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCn1ccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H28ClN5O2/c28-23-7-5-20(6-8-23)18-33-24-4-2-1-3-22(24)17-25(33)27(35)32-13-9-21(10-14-32)26(34)30-12-16-31-15-11-29-19-31/h1-8,11,15,17,19,21H,9-10,12-14,16,18H2,(H,30,34)
InChIKeyPODKUUDKGOYGIP-UHFFFAOYSA-N
XLogP4.21
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide (CID 72737054) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide is O=C(NCCn1ccnc1)C1CCN(C(=O)c2cc3ccccc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is PODKUUDKGOYGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c28-23-7-5-20(6-8-23)18-33-24-4-2-1-3-22(24)17-25(33)27(35)32-13-9-21(10-14-32)26(34)30-12-16-31-15-11-29-19-31/h1-8,11,15,17,19,21H,9-10,12-14,16,18H2,(H,30,34).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-(2-imidazol-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 72737054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).