(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

C28H27ClN2O2 — CID 59429619

IUPAC(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H27ClN2O2/c1-20-26(24-9-5-6-10-25(24)31(20)19-21-7-3-2-4-8-21)27(32)30-17-15-28(33,16-18-30)22-11-13-23(29)14-12-22/h2-14,33H,15-19H2,1H3
InChIKeyDDHOFDDZXNVTJK-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.78
Rot. Bonds4

About (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone

(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 59429619) has the molecular formula C28H27ClN2O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID59429619
Molecular FormulaC28H27ClN2O2
Molecular Weight458.99 g/mol
Exact Mass458.18
IUPAC Name(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone
SMILESCc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H27ClN2O2/c1-20-26(24-9-5-6-10-25(24)31(20)19-21-7-3-2-4-8-21)27(32)30-17-15-28(33,16-18-30)22-11-13-23(29)14-12-22/h2-14,33H,15-19H2,1H3
InChIKeyDDHOFDDZXNVTJK-UHFFFAOYSA-N
XLogP5.78
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone (CID 59429619) is (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is Cc1c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is DDHOFDDZXNVTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O2/c1-20-26(24-9-5-6-10-25(24)31(20)19-21-7-3-2-4-8-21)27(32)30-17-15-28(33,16-18-30)22-11-13-23(29)14-12-22/h2-14,33H,15-19H2,1H3.
What are the key properties of (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone?
(1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 458.99 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-2-methylindol-3-yl)-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 59429619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).