1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one

C29H31ClN2O — CID 23770953

IUPAC1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc2c(c1)C1(CCN(Cc3cccc(Cl)c3)CC1)CN2C(=O)CCc1ccccc1
InChIInChI=1S/C29H31ClN2O/c1-22-10-12-27-26(18-22)29(21-32(27)28(33)13-11-23-6-3-2-4-7-23)14-16-31(17-15-29)20-24-8-5-9-25(30)19-24/h2-10,12,18-19H,11,13-17,20-21H2,1H3
InChIKeyUQQXBVPIHPWYQE-UHFFFAOYSA-N
MW459.03 g/mol
LogP6.16
Rot. Bonds5

About 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one

1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one (PubChem CID 23770953) has the molecular formula C29H31ClN2O and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one
PubChem CID23770953
Molecular FormulaC29H31ClN2O
Molecular Weight459.03 g/mol
Exact Mass458.21
IUPAC Name1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one
SMILESCc1ccc2c(c1)C1(CCN(Cc3cccc(Cl)c3)CC1)CN2C(=O)CCc1ccccc1
InChIInChI=1S/C29H31ClN2O/c1-22-10-12-27-26(18-22)29(21-32(27)28(33)13-11-23-6-3-2-4-7-23)14-16-31(17-15-29)20-24-8-5-9-25(30)19-24/h2-10,12,18-19H,11,13-17,20-21H2,1H3
InChIKeyUQQXBVPIHPWYQE-UHFFFAOYSA-N
XLogP6.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one (CID 23770953) is 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one is Cc1ccc2c(c1)C1(CCN(Cc3cccc(Cl)c3)CC1)CN2C(=O)CCc1ccccc1.
What is the InChIKey of 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one?
The InChIKey is UQQXBVPIHPWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O/c1-22-10-12-27-26(18-22)29(21-32(27)28(33)13-11-23-6-3-2-4-7-23)14-16-31(17-15-29)20-24-8-5-9-25(30)19-24/h2-10,12,18-19H,11,13-17,20-21H2,1H3.
What are the key properties of 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one?
1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one has a molecular weight of 459.03 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-[(3-chlorophenyl)methyl]-5-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 23770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).