N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine

C18H16ClN5 — CID 167428583

IUPACN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine
SMILESCC(C)=Cc1ccc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2c1
InChIInChI=1S/C18H16ClN5/c1-10(2)7-11-3-4-12-14(8-11)22-18(21-12)23-15-9-20-13-5-6-16(19)24-17(13)15/h3-9,20H,1-2H3,(H2,21,22,23)
InChIKeyKYHLJAUUYPXGIZ-UHFFFAOYSA-N
MW337.81 g/mol
LogP5.26
Rot. Bonds3

About N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine

N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine (PubChem CID 167428583) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine
PubChem CID167428583
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC NameN-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine
SMILESCC(C)=Cc1ccc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2c1
InChIInChI=1S/C18H16ClN5/c1-10(2)7-11-3-4-12-14(8-11)22-18(21-12)23-15-9-20-13-5-6-16(19)24-17(13)15/h3-9,20H,1-2H3,(H2,21,22,23)
InChIKeyKYHLJAUUYPXGIZ-UHFFFAOYSA-N
XLogP5.26
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.81
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-propan-2-yl-1H-benzimidazol-2-amine
CID 167428648
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-5,6-bis(2-methoxyethoxy)-1H-benzimidazol-2-amine
CID 167428637
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-chloro-1H-benzimidazol-2-amine
CID 156865294
2-[(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)amino]-1H-benzimidazole-4-carbonitrile
CID 167428543
N-(5-bromo-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-[3-(dimethylamino)phenoxy]-1H-benzimidazol-2-amine
CID 167428561
6-chloro-N-(5-chloro-2-methylphenyl)-1H-benzimidazol-2-amine
CID 82562664
7-N,7-N-dimethyl-3-N-(6-phenoxy-1H-benzimidazol-2-yl)-1H-pyrrolo[3,2-b]pyridine-3,7-diamine
CID 167428698
ethyl N-[6-[2-(4-methylphenyl)ethenyl]-1H-benzimidazol-2-yl]carbamate
CID 4109942
N-[3-[(6-chloro-1H-benzimidazol-2-yl)amino]phenyl]acetamide
CID 82562667
1-N,4-N-bis(6-chloro-1H-benzimidazol-2-yl)benzene-1,4-diamine
CID 14688884
6-phenoxy-N-(7-pyridin-3-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)-1H-benzimidazol-2-amine
CID 167428582
N-(2,3-dichlorophenyl)-6-methoxy-1H-benzimidazol-2-amine
CID 82562590

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine (CID 167428583) is N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine is CC(C)=Cc1ccc2nc(Nc3c[nH]c4ccc(Cl)nc34)[nH]c2c1.
What is the InChIKey of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine?
The InChIKey is KYHLJAUUYPXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5/c1-10(2)7-11-3-4-12-14(8-11)22-18(21-12)23-15-9-20-13-5-6-16(19)24-17(13)15/h3-9,20H,1-2H3,(H2,21,22,23).
What are the key properties of N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine?
N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine has a molecular weight of 337.81 g/mol, XLogP of 5.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-6-(2-methylprop-1-enyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 167428583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).