1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone

C30H29Cl2N3O2 — CID 56989146

IUPAC1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(CN[C@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)[C@H](Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C30H29Cl2N3O2/c1-20(36)35-19-23(28-9-5-6-10-29(28)35)18-33-26-11-12-34(27(17-26)13-21-7-3-2-4-8-21)30(37)22-14-24(31)16-25(32)15-22/h2-10,14-16,19,26-27,33H,11-13,17-18H2,1H3/t26-,27+/m0/s1
InChIKeyVRRVZVYKORPKOK-RRPNLBNLSA-N
MW534.49 g/mol
LogP6.61
Rot. Bonds6

About 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone

1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone (PubChem CID 56989146) has the molecular formula C30H29Cl2N3O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
PubChem CID56989146
Molecular FormulaC30H29Cl2N3O2
Molecular Weight534.49 g/mol
Exact Mass533.16
IUPAC Name1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone
SMILESCC(=O)n1cc(CN[C@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)[C@H](Cc3ccccc3)C2)c2ccccc21
InChIInChI=1S/C30H29Cl2N3O2/c1-20(36)35-19-23(28-9-5-6-10-29(28)35)18-33-26-11-12-34(27(17-26)13-21-7-3-2-4-8-21)30(37)22-14-24(31)16-25(32)15-22/h2-10,14-16,19,26-27,33H,11-13,17-18H2,1H3/t26-,27+/m0/s1
InChIKeyVRRVZVYKORPKOK-RRPNLBNLSA-N
XLogP6.61
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone?
The IUPAC name of 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone (CID 56989146) is 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone?
The canonical SMILES for 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone is CC(=O)n1cc(CN[C@H]2CCN(C(=O)c3cc(Cl)cc(Cl)c3)[C@H](Cc3ccccc3)C2)c2ccccc21.
What is the InChIKey of 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone?
The InChIKey is VRRVZVYKORPKOK-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H29Cl2N3O2/c1-20(36)35-19-23(28-9-5-6-10-29(28)35)18-33-26-11-12-34(27(17-26)13-21-7-3-2-4-8-21)30(37)22-14-24(31)16-25(32)15-22/h2-10,14-16,19,26-27,33H,11-13,17-18H2,1H3/t26-,27+/m0/s1.
What are the key properties of 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone?
1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone has a molecular weight of 534.49 g/mol, XLogP of 6.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)piperidin-4-yl]amino]methyl]indol-1-yl]ethanone is sourced from PubChem (CID 56989146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).