7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one

C22H22ClN3O2 — CID 91590188

IUPAC7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one
SMILESCC1=CC(=NC(O)c2cc3ccc(=O)n(-c4ccc(Cl)cc4)c3[nH]2)C(C)CC1
InChIInChI=1S/C22H22ClN3O2/c1-13-3-4-14(2)18(11-13)25-22(28)19-12-15-5-10-20(27)26(21(15)24-19)17-8-6-16(23)7-9-17/h5-12,14,22,24,28H,3-4H2,1-2H3
InChIKeyJXHICMZBEYNADZ-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.78
Rot. Bonds3

About 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one

7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one (PubChem CID 91590188) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one
PubChem CID91590188
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one
SMILESCC1=CC(=NC(O)c2cc3ccc(=O)n(-c4ccc(Cl)cc4)c3[nH]2)C(C)CC1
InChIInChI=1S/C22H22ClN3O2/c1-13-3-4-14(2)18(11-13)25-22(28)19-12-15-5-10-20(27)26(21(15)24-19)17-8-6-16(23)7-9-17/h5-12,14,22,24,28H,3-4H2,1-2H3
InChIKeyJXHICMZBEYNADZ-UHFFFAOYSA-N
XLogP4.78
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one?
The IUPAC name of 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one (CID 91590188) is 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one?
The canonical SMILES for 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one is CC1=CC(=NC(O)c2cc3ccc(=O)n(-c4ccc(Cl)cc4)c3[nH]2)C(C)CC1.
What is the InChIKey of 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one?
The InChIKey is JXHICMZBEYNADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-13-3-4-14(2)18(11-13)25-22(28)19-12-15-5-10-20(27)26(21(15)24-19)17-8-6-16(23)7-9-17/h5-12,14,22,24,28H,3-4H2,1-2H3.
What are the key properties of 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one?
7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one has a molecular weight of 395.89 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[[(3,6-dimethylcyclohex-2-en-1-ylidene)amino]-hydroxymethyl]-1H-pyrrolo[2,3-b]pyridin-6-one is sourced from PubChem (CID 91590188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).