N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide

C33H43Cl2N5O2 — CID 24738393

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c[nH]c3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H43Cl2N5O2/c1-37(2)32(42)33(40-16-7-4-8-17-40)14-19-39(20-15-33)18-13-25(24-11-12-28(34)29(35)21-24)23-38(3)31(41)27-22-36-30-10-6-5-9-26(27)30/h5-6,9-12,21-22,25,36H,4,7-8,13-20,23H2,1-3H3
InChIKeyWDHFBDMIPPGOAI-UHFFFAOYSA-N
MW612.65 g/mol
LogP6.13
Rot. Bonds9

About N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide

N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide (PubChem CID 24738393) has the molecular formula C33H43Cl2N5O2 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
PubChem CID24738393
Molecular FormulaC33H43Cl2N5O2
Molecular Weight612.65 g/mol
Exact Mass611.28
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide
SMILESCN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c[nH]c3ccccc23)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C33H43Cl2N5O2/c1-37(2)32(42)33(40-16-7-4-8-17-40)14-19-39(20-15-33)18-13-25(24-11-12-28(34)29(35)21-24)23-38(3)31(41)27-22-36-30-10-6-5-9-26(27)30/h5-6,9-12,21-22,25,36H,4,7-8,13-20,23H2,1-3H3
InChIKeyWDHFBDMIPPGOAI-UHFFFAOYSA-N
XLogP6.13
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(4-chlorobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739862
1-[4-[(3-cyanonaphthalene-1-carbonyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740020
1-[3-(3,4-dichlorophenyl)-4-[(4-hydroxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740016
1-[3-(3,4-dichlorophenyl)-4-[methyl-(4-oxochromene-2-carbonyl)amino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24738715
1-[3-(3,4-dichlorophenyl)-4-[(3-methoxybenzoyl)-methylamino]butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24739700
1-[4-[(4-cyanobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]-N,N-dimethyl-4-piperidin-1-ylpiperidine-4-carboxamide
CID 24740018
1-[4-[benzoyl(methyl)amino]-3-(3,4-dichlorophenyl)butyl]-N-methyl-4-(2-oxopiperidin-1-yl)piperidine-4-carboxamide
CID 22903706
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-1'-yl)butyl]-N-methylnaphthalene-1-carboxamide
CID 22942311
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
[1-[3-(3,4-dichlorophenyl)-4-(methylamino)butyl]-4-piperidin-1-ylpiperidin-4-yl]-piperidin-1-ylmethanone
CID 154458634
N-[(2S)-4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methylnaphthalene-1-carboxamide
CID 18392632
1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 58649590

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide (CID 24738393) is N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide is CN(C)C(=O)C1(N2CCCCC2)CCN(CCC(CN(C)C(=O)c2c[nH]c3ccccc23)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide?
The InChIKey is WDHFBDMIPPGOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43Cl2N5O2/c1-37(2)32(42)33(40-16-7-4-8-17-40)14-19-39(20-15-33)18-13-25(24-11-12-28(34)29(35)21-24)23-38(3)31(41)27-22-36-30-10-6-5-9-26(27)30/h5-6,9-12,21-22,25,36H,4,7-8,13-20,23H2,1-3H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide?
N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide has a molecular weight of 612.65 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-(dimethylcarbamoyl)-4-piperidin-1-ylpiperidin-1-yl]butyl]-N-methyl-1H-indole-3-carboxamide is sourced from PubChem (CID 24738393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).