7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C33H35N3O2 — CID 118731502

IUPAC7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CC=C(c4cn(Cc5ccccc5)c5ccccc45)CC3)cc2N1
InChIInChI=1S/C33H35N3O2/c37-33-15-13-27-12-14-28(22-31(27)34-33)38-21-7-6-18-35-19-16-26(17-20-35)30-24-36(23-25-8-2-1-3-9-25)32-11-5-4-10-29(30)32/h1-5,8-12,14,16,22,24H,6-7,13,15,17-21,23H2,(H,34,37)
InChIKeyPJDFUWIIHYWFLS-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.52
Rot. Bonds9

About 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 118731502) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID118731502
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CC=C(c4cn(Cc5ccccc5)c5ccccc45)CC3)cc2N1
InChIInChI=1S/C33H35N3O2/c37-33-15-13-27-12-14-28(22-31(27)34-33)38-21-7-6-18-35-19-16-26(17-20-35)30-24-36(23-25-8-2-1-3-9-25)32-11-5-4-10-29(30)32/h1-5,8-12,14,16,22,24H,6-7,13,15,17-21,23H2,(H,34,37)
InChIKeyPJDFUWIIHYWFLS-UHFFFAOYSA-N
XLogP6.52
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 118731502) is 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CC=C(c4cn(Cc5ccccc5)c5ccccc45)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is PJDFUWIIHYWFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c37-33-15-13-27-12-14-28(22-31(27)34-33)38-21-7-6-18-35-19-16-26(17-20-35)30-24-36(23-25-8-2-1-3-9-25)32-11-5-4-10-29(30)32/h1-5,8-12,14,16,22,24H,6-7,13,15,17-21,23H2,(H,34,37).
What are the key properties of 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 505.66 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzylindol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 118731502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).