1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide

C37H36ClN5O2 — CID 19600395

IUPAC1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide
SMILESO=C(Nc1ccc2c(ccn2CCCN2CCC(O)(c3ccccc3)CC2)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C37H36ClN5O2/c38-30-12-14-32-34(25-30)43(26-27-8-3-1-4-9-27)35(40-32)36(44)39-31-13-15-33-28(24-31)16-21-42(33)20-7-19-41-22-17-37(45,18-23-41)29-10-5-2-6-11-29/h1-6,8-16,21,24-25,45H,7,17-20,22-23,26H2,(H,39,44)
InChIKeyPJNWEKCTGWNRLU-UHFFFAOYSA-N
MW618.18 g/mol
LogP7.32
Rot. Bonds9

About 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide

1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide (PubChem CID 19600395) has the molecular formula C37H36ClN5O2 and a molecular weight of 618.18 g/mol. Its IUPAC name is 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide
PubChem CID19600395
Molecular FormulaC37H36ClN5O2
Molecular Weight618.18 g/mol
Exact Mass617.26
IUPAC Name1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide
SMILESO=C(Nc1ccc2c(ccn2CCCN2CCC(O)(c3ccccc3)CC2)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1
InChIInChI=1S/C37H36ClN5O2/c38-30-12-14-32-34(25-30)43(26-27-8-3-1-4-9-27)35(40-32)36(44)39-31-13-15-33-28(24-31)16-21-42(33)20-7-19-41-22-17-37(45,18-23-41)29-10-5-2-6-11-29/h1-6,8-16,21,24-25,45H,7,17-20,22-23,26H2,(H,39,44)
InChIKeyPJNWEKCTGWNRLU-UHFFFAOYSA-N
XLogP7.32
TPSA75.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.18
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide?
The IUPAC name of 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide (CID 19600395) is 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide.
What is the SMILES notation for 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide?
The canonical SMILES for 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide is O=C(Nc1ccc2c(ccn2CCCN2CCC(O)(c3ccccc3)CC2)c1)c1nc2ccc(Cl)cc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide?
The InChIKey is PJNWEKCTGWNRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN5O2/c38-30-12-14-32-34(25-30)43(26-27-8-3-1-4-9-27)35(40-32)36(44)39-31-13-15-33-28(24-31)16-21-42(33)20-7-19-41-22-17-37(45,18-23-41)29-10-5-2-6-11-29/h1-6,8-16,21,24-25,45H,7,17-20,22-23,26H2,(H,39,44).
What are the key properties of 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide?
1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide has a molecular weight of 618.18 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-N-[1-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]indol-5-yl]benzimidazole-2-carboxamide is sourced from PubChem (CID 19600395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).