1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione

C28H32ClN3O3 — CID 10625004

IUPAC1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H32ClN3O3/c1-30-24-8-4-3-7-23(24)26(25(30)19-35-22-11-9-20(29)10-12-22)27(33)28(34)32-17-13-21(14-18-32)31-15-5-2-6-16-31/h3-4,7-12,21H,2,5-6,13-19H2,1H3
InChIKeyGMNSKOPBGHCMQS-UHFFFAOYSA-N
MW494.04 g/mol
LogP5.07
Rot. Bonds6

About 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione

1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 10625004) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione
PubChem CID10625004
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC Name1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21
InChIInChI=1S/C28H32ClN3O3/c1-30-24-8-4-3-7-23(24)26(25(30)19-35-22-11-9-20(29)10-12-22)27(33)28(34)32-17-13-21(14-18-32)31-15-5-2-6-16-31/h3-4,7-12,21H,2,5-6,13-19H2,1H3
InChIKeyGMNSKOPBGHCMQS-UHFFFAOYSA-N
XLogP5.07
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.04
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione (CID 10625004) is 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione is Cn1c(COc2ccc(Cl)cc2)c(C(=O)C(=O)N2CCC(N3CCCCC3)CC2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is GMNSKOPBGHCMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-30-24-8-4-3-7-23(24)26(25(30)19-35-22-11-9-20(29)10-12-22)27(33)28(34)32-17-13-21(14-18-32)31-15-5-2-6-16-31/h3-4,7-12,21H,2,5-6,13-19H2,1H3.
What are the key properties of 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione?
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 494.04 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 10625004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).