5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine

C17H15ClN4O — CID 176755299

IUPAC5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine
SMILES[C-]#[N+]c1c(N)n(-c2c(C)ccc(OC)c2C)c2ncc(Cl)cc12
InChIInChI=1S/C17H15ClN4O/c1-9-5-6-13(23-4)10(2)15(9)22-16(19)14(20-3)12-7-11(18)8-21-17(12)22/h5-8H,19H2,1-2,4H3
InChIKeyPQHMYZDRXHLEJN-UHFFFAOYSA-N
MW326.79 g/mol
LogP4.44
Rot. Bonds2

About 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine

5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine (PubChem CID 176755299) has the molecular formula C17H15ClN4O and a molecular weight of 326.79 g/mol. Its IUPAC name is 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine
PubChem CID176755299
Molecular FormulaC17H15ClN4O
Molecular Weight326.79 g/mol
Exact Mass326.09
IUPAC Name5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine
SMILES[C-]#[N+]c1c(N)n(-c2c(C)ccc(OC)c2C)c2ncc(Cl)cc12
InChIInChI=1S/C17H15ClN4O/c1-9-5-6-13(23-4)10(2)15(9)22-16(19)14(20-3)12-7-11(18)8-21-17(12)22/h5-8H,19H2,1-2,4H3
InChIKeyPQHMYZDRXHLEJN-UHFFFAOYSA-N
XLogP4.44
TPSA57.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-2-bromo-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638237
7-acetyl-6-amino-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyrazin-2-one
CID 156869576
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carbaldehyde;methanamine
CID 171812009
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-10-methyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carbonitrile
CID 178110788
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2,4-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 170638125
ethyl 6-amino-5-(3-methoxy-2,6-dimethylphenyl)-2,3-dimethylpyrrolo[2,3-b]pyrazine-7-carboxylate
CID 175942107
11-amino-10-(3-methoxy-2,6-dimethylphenyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-12-carboxamide
CID 169238460
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 172625986
2-amino-5-chloro-1-(4,6-dimethyl-1,3-benzodioxol-5-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 170638163
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-1,3,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-5-carbonitrile
CID 172622058
4-amino-3-(3-methoxy-2,6-dimethylphenyl)-7,10-dimethyl-3,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-5-carboxamide
CID 178111158
methyl 2-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]quinoxaline-6-carboxylate
CID 168731101

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine?
The IUPAC name of 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine (CID 176755299) is 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine.
What is the SMILES notation for 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine?
The canonical SMILES for 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine is [C-]#[N+]c1c(N)n(-c2c(C)ccc(OC)c2C)c2ncc(Cl)cc12.
What is the InChIKey of 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine?
The InChIKey is PQHMYZDRXHLEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O/c1-9-5-6-13(23-4)10(2)15(9)22-16(19)14(20-3)12-7-11(18)8-21-17(12)22/h5-8H,19H2,1-2,4H3.
What are the key properties of 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine?
5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine has a molecular weight of 326.79 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-isocyano-1-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-b]pyridin-2-amine is sourced from PubChem (CID 176755299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).