methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate

C30H28ClN3O4 — CID 66571336

IUPACmethyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H28ClN3O4/c1-38-30(37)23-6-4-7-25(17-23)32-28(35)21-13-15-33(16-14-21)29(36)27-18-22-5-2-3-8-26(22)34(27)19-20-9-11-24(31)12-10-20/h2-12,17-18,21H,13-16,19H2,1H3,(H,32,35)
InChIKeyVFGQTZQNPSOXNW-UHFFFAOYSA-N
MW530.02 g/mol
LogP5.62
Rot. Bonds6

About methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 66571336) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID66571336
Molecular FormulaC30H28ClN3O4
Molecular Weight530.02 g/mol
Exact Mass529.18
IUPAC Namemethyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C30H28ClN3O4/c1-38-30(37)23-6-4-7-25(17-23)32-28(35)21-13-15-33(16-14-21)29(36)27-18-22-5-2-3-8-26(22)34(27)19-20-9-11-24(31)12-10-20/h2-12,17-18,21H,13-16,19H2,1H3,(H,32,35)
InChIKeyVFGQTZQNPSOXNW-UHFFFAOYSA-N
XLogP5.62
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.02
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate (CID 66571336) is methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3cc4ccccc4n3Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is VFGQTZQNPSOXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-38-30(37)23-6-4-7-25(17-23)32-28(35)21-13-15-33(16-14-21)29(36)27-18-22-5-2-3-8-26(22)34(27)19-20-9-11-24(31)12-10-20/h2-12,17-18,21H,13-16,19H2,1H3,(H,32,35).
What are the key properties of methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 530.02 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[1-[(4-chlorophenyl)methyl]indole-2-carbonyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 66571336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).