N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide

C29H27Cl2N3O3 — CID 56983424

IUPACN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cc(Cl)cc(Cl)c4)[C@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27Cl2N3O3/c1-37-25-7-8-26-19(14-25)15-27(33-26)28(35)32-23-9-10-34(24(17-23)11-18-5-3-2-4-6-18)29(36)20-12-21(30)16-22(31)13-20/h2-8,12-16,23-24,33H,9-11,17H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyCVJZDWBSENNMHB-BJKOFHAPSA-N
MW536.46 g/mol
LogP6.13
Rot. Bonds6

About N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide

N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide (PubChem CID 56983424) has the molecular formula C29H27Cl2N3O3 and a molecular weight of 536.46 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide
PubChem CID56983424
Molecular FormulaC29H27Cl2N3O3
Molecular Weight536.46 g/mol
Exact Mass535.14
IUPAC NameN-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide
SMILESCOc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cc(Cl)cc(Cl)c4)[C@H](Cc4ccccc4)C3)cc2c1
InChIInChI=1S/C29H27Cl2N3O3/c1-37-25-7-8-26-19(14-25)15-27(33-26)28(35)32-23-9-10-34(24(17-23)11-18-5-3-2-4-6-18)29(36)20-12-21(30)16-22(31)13-20/h2-8,12-16,23-24,33H,9-11,17H2,1H3,(H,32,35)/t23-,24+/m0/s1
InChIKeyCVJZDWBSENNMHB-BJKOFHAPSA-N
XLogP6.13
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide (CID 56983424) is N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)N[C@H]3CCN(C(=O)c4cc(Cl)cc(Cl)c4)[C@H](Cc4ccccc4)C3)cc2c1.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide?
The InChIKey is CVJZDWBSENNMHB-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H27Cl2N3O3/c1-37-25-7-8-26-19(14-25)15-27(33-26)28(35)32-23-9-10-34(24(17-23)11-18-5-3-2-4-6-18)29(36)20-12-21(30)16-22(31)13-20/h2-8,12-16,23-24,33H,9-11,17H2,1H3,(H,32,35)/t23-,24+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide?
N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]-5-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 56983424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).