2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione

C31H28ClN3O3 — CID 118085849

IUPAC2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClN3O3/c1-20-29(28(36)19-33-15-5-2-6-16-33)26-14-9-21(17-27(26)35(20)23-12-10-22(32)11-13-23)18-34-30(37)24-7-3-4-8-25(24)31(34)38/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3
InChIKeyKTARJSIAFKABCQ-UHFFFAOYSA-N
MW526.04 g/mol
LogP6.06
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione

2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione (PubChem CID 118085849) has the molecular formula C31H28ClN3O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione
PubChem CID118085849
Molecular FormulaC31H28ClN3O3
Molecular Weight526.04 g/mol
Exact Mass525.18
IUPAC Name2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione
SMILESCc1c(C(=O)CN2CCCCC2)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C31H28ClN3O3/c1-20-29(28(36)19-33-15-5-2-6-16-33)26-14-9-21(17-27(26)35(20)23-12-10-22(32)11-13-23)18-34-30(37)24-7-3-4-8-25(24)31(34)38/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3
InChIKeyKTARJSIAFKABCQ-UHFFFAOYSA-N
XLogP6.06
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.04
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione (CID 118085849) is 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione is Cc1c(C(=O)CN2CCCCC2)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione?
The InChIKey is KTARJSIAFKABCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O3/c1-20-29(28(36)19-33-15-5-2-6-16-33)26-14-9-21(17-27(26)35(20)23-12-10-22(32)11-13-23)18-34-30(37)24-7-3-4-8-25(24)31(34)38/h3-4,7-14,17H,2,5-6,15-16,18-19H2,1H3.
What are the key properties of 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione?
2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione has a molecular weight of 526.04 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-2-methyl-3-(2-piperidin-1-ylacetyl)indol-6-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 118085849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).