9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one

C27H30N4O4 — CID 146949249

IUPAC9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CCCN(C(C)=O)C2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C27H30N4O4/c1-17(32)30-11-7-10-27(16-30)25(33)24(23-12-18-8-5-6-9-22(18)29-23)26(28-2)31(27)19-13-20(34-3)15-21(14-19)35-4/h5-6,8-9,13-15,29H,7,10-12,16H2,1-4H3/b24-23?,28-26-
InChIKeyKTNZGWPLSNAVJZ-YAOJISRCSA-N
MW474.56 g/mol
LogP3.42
Rot. Bonds3

About 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one

9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one (PubChem CID 146949249) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one
PubChem CID146949249
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one
SMILESC/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CCCN(C(C)=O)C2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C27H30N4O4/c1-17(32)30-11-7-10-27(16-30)25(33)24(23-12-18-8-5-6-9-22(18)29-23)26(28-2)31(27)19-13-20(34-3)15-21(14-19)35-4/h5-6,8-9,13-15,29H,7,10-12,16H2,1-4H3/b24-23?,28-26-
InChIKeyKTNZGWPLSNAVJZ-YAOJISRCSA-N
XLogP3.42
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one?
The IUPAC name of 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one (CID 146949249) is 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one is C/N=C1/C(=C2Cc3ccccc3N2)C(=O)C2(CCCN(C(C)=O)C2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one?
The InChIKey is KTNZGWPLSNAVJZ-YAOJISRCSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-17(32)30-11-7-10-27(16-30)25(33)24(23-12-18-8-5-6-9-22(18)29-23)26(28-2)31(27)19-13-20(34-3)15-21(14-19)35-4/h5-6,8-9,13-15,29H,7,10-12,16H2,1-4H3/b24-23?,28-26-.
What are the key properties of 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one?
9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one has a molecular weight of 474.56 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-3-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-2-methylimino-1,9-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 146949249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).