2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

C20H20N2O2 — CID 162998169

IUPAC2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
SMILESCNc1ccccc1C(=O)C1CCC2c3ccccc3NC2C1=O
InChIInChI=1S/C20H20N2O2/c1-21-16-8-4-3-7-14(16)19(23)15-11-10-13-12-6-2-5-9-17(12)22-18(13)20(15)24/h2-9,13,15,18,21-22H,10-11H2,1H3
InChIKeyKUFOVGLUMIKRMH-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.47
Rot. Bonds3

About 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one (PubChem CID 162998169) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one.

Molecular Properties

Compound Name2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
PubChem CID162998169
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
SMILESCNc1ccccc1C(=O)C1CCC2c3ccccc3NC2C1=O
InChIInChI=1S/C20H20N2O2/c1-21-16-8-4-3-7-14(16)19(23)15-11-10-13-12-6-2-5-9-17(12)22-18(13)20(15)24/h2-9,13,15,18,21-22H,10-11H2,1H3
InChIKeyKUFOVGLUMIKRMH-UHFFFAOYSA-N
XLogP3.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,9aS)-2,3,4,4a,9,9a-hexahydrocarbazol-1-one
CID 98116106
5a,7,8,9,10,10a-hexahydro-5H-cyclohepta[b]indol-6-one
CID 131876341
2-(4-fluorobenzoyl)-4,4a,9,9a-tetrahydro-3H-pyrido[3,4-b]indol-1-one
CID 70895057
aziridin-1-yl-[2-(methylamino)phenyl]methanone
CID 165349679
2-(methylamino)-N-(1-methylpiperidin-3-yl)benzamide
CID 61376709
2-(methylamino)-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 61378831
(4-cyclopentylpiperazin-1-yl)-[2-(methylamino)phenyl]methanone
CID 62368670
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
CID 54949890
(2-chlorophenyl)-(2,3-dihydro-1H-indol-3-yl)methanone
CID 116594499
(2,3-difluorophenyl)-(1,2,3,4-tetrahydroquinolin-4-yl)methanone
CID 116598128
[2-(methylamino)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 61376485
cyclopentyl 2-(methylamino)benzoate
CID 61278607

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The IUPAC name of 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one (CID 162998169) is 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one.
What is the SMILES notation for 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The canonical SMILES for 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one is CNc1ccccc1C(=O)C1CCC2c3ccccc3NC2C1=O.
What is the InChIKey of 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
The InChIKey is KUFOVGLUMIKRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-21-16-8-4-3-7-14(16)19(23)15-11-10-13-12-6-2-5-9-17(12)22-18(13)20(15)24/h2-9,13,15,18,21-22H,10-11H2,1H3.
What are the key properties of 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one?
2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one has a molecular weight of 320.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)benzoyl]-2,3,4,4a,9,9a-hexahydrocarbazol-1-one is sourced from PubChem (CID 162998169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).