2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide

C27H33ClN4O2 — CID 44534133

IUPAC2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc(Cl)n1
InChIInChI=1S/C27H33ClN4O2/c1-34-26-15-20(14-25(28)31-26)27(33)30-21-8-6-18(7-9-21)17-32-12-10-19(11-13-32)23-16-29-24-5-3-2-4-22(23)24/h2-5,14-16,18-19,21,29H,6-13,17H2,1H3,(H,30,33)
InChIKeyPFNPWSRLHYHBNV-UHFFFAOYSA-N
MW481.04 g/mol
LogP5.39
Rot. Bonds6

About 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide

2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide (PubChem CID 44534133) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide
PubChem CID44534133
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide
SMILESCOc1cc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc(Cl)n1
InChIInChI=1S/C27H33ClN4O2/c1-34-26-15-20(14-25(28)31-26)27(33)30-21-8-6-18(7-9-21)17-32-12-10-19(11-13-32)23-16-29-24-5-3-2-4-22(23)24/h2-5,14-16,18-19,21,29H,6-13,17H2,1H3,(H,30,33)
InChIKeyPFNPWSRLHYHBNV-UHFFFAOYSA-N
XLogP5.39
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide (CID 44534133) is 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide is COc1cc(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc(Cl)n1.
What is the InChIKey of 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide?
The InChIKey is PFNPWSRLHYHBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-34-26-15-20(14-25(28)31-26)27(33)30-21-8-6-18(7-9-21)17-32-12-10-19(11-13-32)23-16-29-24-5-3-2-4-22(23)24/h2-5,14-16,18-19,21,29H,6-13,17H2,1H3,(H,30,33).
What are the key properties of 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide?
2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-6-methoxypyridine-4-carboxamide is sourced from PubChem (CID 44534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).