1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

C29H28ClFN4O2 — CID 72737230

IUPAC1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccc(F)cc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H28ClFN4O2/c30-24-4-1-21(2-5-24)19-35-26-18-25(31)6-3-23(26)17-27(35)29(37)34-15-10-22(11-16-34)28(36)33-14-9-20-7-12-32-13-8-20/h1-8,12-13,17-18,22H,9-11,14-16,19H2,(H,33,36)
InChIKeyDOAXIUNBGVDFSD-UHFFFAOYSA-N
MW519.02 g/mol
LogP5.09
Rot. Bonds7

About 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide

1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (PubChem CID 72737230) has the molecular formula C29H28ClFN4O2 and a molecular weight of 519.02 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
PubChem CID72737230
Molecular FormulaC29H28ClFN4O2
Molecular Weight519.02 g/mol
Exact Mass518.19
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide
SMILESO=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccc(F)cc3n2Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H28ClFN4O2/c30-24-4-1-21(2-5-24)19-35-26-18-25(31)6-3-23(26)17-27(35)29(37)34-15-10-22(11-16-34)28(36)33-14-9-20-7-12-32-13-8-20/h1-8,12-13,17-18,22H,9-11,14-16,19H2,(H,33,36)
InChIKeyDOAXIUNBGVDFSD-UHFFFAOYSA-N
XLogP5.09
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide (CID 72737230) is 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is O=C(NCCc1ccncc1)C1CCN(C(=O)c2cc3ccc(F)cc3n2Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
The InChIKey is DOAXIUNBGVDFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O2/c30-24-4-1-21(2-5-24)19-35-26-18-25(31)6-3-23(26)17-27(35)29(37)34-15-10-22(11-16-34)28(36)33-14-9-20-7-12-32-13-8-20/h1-8,12-13,17-18,22H,9-11,14-16,19H2,(H,33,36).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide?
1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide has a molecular weight of 519.02 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-6-fluoroindole-2-carbonyl]-N-(2-pyridin-4-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 72737230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).