acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone

C32H36N2O4 — CID 160905901

IUPACacetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
SMILESCC(=O)O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(C(=NO)C(C)C3CCCC3)ccc21
InChIInChI=1S/C30H32N2O2.C2H4O2/c1-4-32-27-15-13-22(29(31-34)20(3)21-10-6-7-11-21)17-25(27)26-18-23(14-16-28(26)32)30(33)24-12-8-5-9-19(24)2;1-2(3)4/h5,8-9,12-18,20-21,34H,4,6-7,10-11H2,1-3H3;1H3,(H,3,4)
InChIKeyVXFGKDKPAXPYBR-UHFFFAOYSA-N
MW512.65 g/mol
LogP7.45
Rot. Bonds6

About acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone

acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone (PubChem CID 160905901) has the molecular formula C32H36N2O4 and a molecular weight of 512.65 g/mol. Its IUPAC name is acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Nameacetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
PubChem CID160905901
Molecular FormulaC32H36N2O4
Molecular Weight512.65 g/mol
Exact Mass512.27
IUPAC Nameacetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
SMILESCC(=O)O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(C(=NO)C(C)C3CCCC3)ccc21
InChIInChI=1S/C30H32N2O2.C2H4O2/c1-4-32-27-15-13-22(29(31-34)20(3)21-10-6-7-11-21)17-25(27)26-18-23(14-16-28(26)32)30(33)24-12-8-5-9-19(24)2;1-2(3)4/h5,8-9,12-18,20-21,34H,4,6-7,10-11H2,1-3H3;1H3,(H,3,4)
InChIKeyVXFGKDKPAXPYBR-UHFFFAOYSA-N
XLogP7.45
TPSA91.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[6-(1-cyclopentyl-1,2-dideuteriopropyl)-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 175797035
[6-[C-(2-cyclohexylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone
CID 155166254
[9-ethyl-6-[(E)-N-hydroxy-C-propylcarbonimidoyl]carbazol-3-yl]-(2-methylphenyl)methanone
CID 155166271
[(E)-[3-cyclohexyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxopropan-2-ylidene]amino] benzoate
CID 145376485
3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-nitrosopropan-2-one
CID 123356523
[(E)-[3-cyclopentyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-oxopropylidene]amino] benzoate
CID 141449161
1-cyclopentyl-3-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]propan-2-one
CID 154285254
(6-deuterio-9-ethylcarbazol-3-yl)-(2-methylphenyl)methanone
CID 175814606
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
[9-ethyl-6-(thiolan-1-ium-1-ylmethyl)carbazol-3-yl]-(2-methylphenyl)methanone
CID 59664422
1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]pentan-1-one
CID 144844132
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate
CID 172917665

Frequently Asked Questions

What is the IUPAC name of acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The IUPAC name of acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone (CID 160905901) is acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The canonical SMILES for acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone is CC(=O)O.CCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(C(=NO)C(C)C3CCCC3)ccc21.
What is the InChIKey of acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
The InChIKey is VXFGKDKPAXPYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O2.C2H4O2/c1-4-32-27-15-13-22(29(31-34)20(3)21-10-6-7-11-21)17-25(27)26-18-23(14-16-28(26)32)30(33)24-12-8-5-9-19(24)2;1-2(3)4/h5,8-9,12-18,20-21,34H,4,6-7,10-11H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone?
acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone has a molecular weight of 512.65 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[6-[C-(1-cyclopentylethyl)-N-hydroxycarbonimidoyl]-9-ethylcarbazol-3-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 160905901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).