4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride

C22H28Cl2N4O2 — CID 68869752

IUPAC4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride
SMILESCNC1CCCCC1.Cl.Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)O)c21
InChIInChI=1S/C15H12ClN3O2.C7H15N.ClH/c1-19-6-5-11-13(19)12(15(20)21)8-17-14(11)18-10-4-2-3-9(16)7-10;1-8-7-5-3-2-4-6-7;/h2-8H,1H3,(H,17,18)(H,20,21);7-8H,2-6H2,1H3;1H
InChIKeyRAWVQYYODSQGKZ-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.63
Rot. Bonds4

About 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride

4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride (PubChem CID 68869752) has the molecular formula C22H28Cl2N4O2 and a molecular weight of 451.40 g/mol. Its IUPAC name is 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride.

Molecular Properties

Compound Name4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride
PubChem CID68869752
Molecular FormulaC22H28Cl2N4O2
Molecular Weight451.40 g/mol
Exact Mass450.16
IUPAC Name4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride
SMILESCNC1CCCCC1.Cl.Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)O)c21
InChIInChI=1S/C15H12ClN3O2.C7H15N.ClH/c1-19-6-5-11-13(19)12(15(20)21)8-17-14(11)18-10-4-2-3-9(16)7-10;1-8-7-5-3-2-4-6-7;/h2-8H,1H3,(H,17,18)(H,20,21);7-8H,2-6H2,1H3;1H
InChIKeyRAWVQYYODSQGKZ-UHFFFAOYSA-N
XLogP5.63
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride with MolForge

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Related Compounds

CID 87816669
CID 87816669
[4-(4-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68990550
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-piperidin-1-ylmethanone;hydrochloride
CID 68867364
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
CID 163563416
[4-(3-chloro-4-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 68868926
[4-[4-chloro-3-(trifluoromethyl)anilino]-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867250
[4-(3-chloro-4-methoxyanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68868688
[4-(3,4-dimethylanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68866647
(1,1-dihydroxy-1,4-thiazinan-4-yl)-[1-methyl-4-[3-(trifluoromethoxy)anilino]pyrrolo[3,2-c]pyridin-7-yl]methanone
CID 68867378
4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
[4-(3-chlorophenoxy)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-pyrrolidin-1-ylmethanone
CID 71058545
[4-(3-chloro-2-fluoroanilino)-1-methylpyrrolo[3,2-c]pyridin-7-yl]-morpholin-4-ylmethanone;hydrochloride
CID 68867452

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride?
The IUPAC name of 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride (CID 68869752) is 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride.
What is the SMILES notation for 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride?
The canonical SMILES for 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride is CNC1CCCCC1.Cl.Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)O)c21.
What is the InChIKey of 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride?
The InChIKey is RAWVQYYODSQGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2.C7H15N.ClH/c1-19-6-5-11-13(19)12(15(20)21)8-17-14(11)18-10-4-2-3-9(16)7-10;1-8-7-5-3-2-4-6-7;/h2-8H,1H3,(H,17,18)(H,20,21);7-8H,2-6H2,1H3;1H.
What are the key properties of 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride?
4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride has a molecular weight of 451.40 g/mol, XLogP of 5.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride is sourced from PubChem (CID 68869752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).