1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

C27H28ClN5O2 — CID 66571335

IUPAC1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C27H28ClN5O2/c1-31-13-12-23(30-31)17-29-26(34)20-10-14-32(15-11-20)27(35)25-16-21-4-2-3-5-24(21)33(25)18-19-6-8-22(28)9-7-19/h2-9,12-13,16,20H,10-11,14-15,17-18H2,1H3,(H,29,34)
InChIKeyAICAOVXNAVJKDY-UHFFFAOYSA-N
MW490.01 g/mol
LogP4.25
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (PubChem CID 66571335) 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-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
PubChem CID66571335
Molecular FormulaC27H28ClN5O2
Molecular Weight490.01 g/mol
Exact Mass489.19
IUPAC Name1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide
SMILESCn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C27H28ClN5O2/c1-31-13-12-23(30-31)17-29-26(34)20-10-14-32(15-11-20)27(35)25-16-21-4-2-3-5-24(21)33(25)18-19-6-8-22(28)9-7-19/h2-9,12-13,16,20H,10-11,14-15,17-18H2,1H3,(H,29,34)
InChIKeyAICAOVXNAVJKDY-UHFFFAOYSA-N
XLogP4.25
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.01
LogP ≤ 54.25
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-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide (CID 66571335) is 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is Cn1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
The InChIKey is AICAOVXNAVJKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O2/c1-31-13-12-23(30-31)17-29-26(34)20-10-14-32(15-11-20)27(35)25-16-21-4-2-3-5-24(21)33(25)18-19-6-8-22(28)9-7-19/h2-9,12-13,16,20H,10-11,14-15,17-18H2,1H3,(H,29,34).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]-N-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 4.25, 6 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-[(1-methylpyrazol-3-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 66571335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).