[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone

C29H28N2O3 — CID 118734426

IUPAC[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-21-26(24-14-8-9-15-25(24)31(21)27(32)23-12-6-3-7-13-23)28(33)30-18-16-29(34,17-19-30)20-22-10-4-2-5-11-22/h2-15,34H,16-20H2,1H3
InChIKeySQWGZHMEAFHFQI-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.85
Rot. Bonds4

About [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone

[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone (PubChem CID 118734426) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone
PubChem CID118734426
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone
SMILESCc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1C(=O)c1ccccc1
InChIInChI=1S/C29H28N2O3/c1-21-26(24-14-8-9-15-25(24)31(21)27(32)23-12-6-3-7-13-23)28(33)30-18-16-29(34,17-19-30)20-22-10-4-2-5-11-22/h2-15,34H,16-20H2,1H3
InChIKeySQWGZHMEAFHFQI-UHFFFAOYSA-N
XLogP4.85
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone (CID 118734426) is [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone is Cc1c(C(=O)N2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1C(=O)c1ccccc1.
What is the InChIKey of [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone?
The InChIKey is SQWGZHMEAFHFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-21-26(24-14-8-9-15-25(24)31(21)27(32)23-12-6-3-7-13-23)28(33)30-18-16-29(34,17-19-30)20-22-10-4-2-5-11-22/h2-15,34H,16-20H2,1H3.
What are the key properties of [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone?
[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone has a molecular weight of 452.55 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)-2-methylindol-1-yl]-phenylmethanone is sourced from PubChem (CID 118734426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).