(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C29H27NO — CID 70639709

IUPAC(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=C(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2C1Cc1ccccc1
InChIInChI=1S/C29H27NO/c1-21-27(20-22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(21)29(31)30-18-16-24(17-19-30)23-12-6-3-7-13-23/h2-16,27H,17-20H2,1H3
InChIKeyUYJBTXUJAIPELE-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.12
Rot. Bonds4

About (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 70639709) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID70639709
Molecular FormulaC29H27NO
Molecular Weight405.54 g/mol
Exact Mass405.21
IUPAC Name(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=C(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2C1Cc1ccccc1
InChIInChI=1S/C29H27NO/c1-21-27(20-22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(21)29(31)30-18-16-24(17-19-30)23-12-6-3-7-13-23/h2-16,27H,17-20H2,1H3
InChIKeyUYJBTXUJAIPELE-UHFFFAOYSA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 70639709) is (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=C(C(=O)N2CC=C(c3ccccc3)CC2)c2ccccc2C1Cc1ccccc1.
What is the InChIKey of (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is UYJBTXUJAIPELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO/c1-21-27(20-22-10-4-2-5-11-22)25-14-8-9-15-26(25)28(21)29(31)30-18-16-24(17-19-30)23-12-6-3-7-13-23/h2-16,27H,17-20H2,1H3.
What are the key properties of (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 405.54 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzyl-2-methyl-3H-inden-1-yl)-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 70639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).