2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde

C21H20N4O2 — CID 172766123

IUPAC2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1ccc2cc(-c3nc4cc(C=O)ccc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C21H20N4O2/c1-24-17-7-5-14(12-26)9-16(17)22-21(24)18-10-15-6-8-19(27-2)23-20(15)25(18)11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyMIJVDPNZMFXGKX-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.82
Rot. Bonds5

About 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde

2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde (PubChem CID 172766123) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
PubChem CID172766123
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde
SMILESCOc1ccc2cc(-c3nc4cc(C=O)ccc4n3C)n(CC3CC3)c2n1
InChIInChI=1S/C21H20N4O2/c1-24-17-7-5-14(12-26)9-16(17)22-21(24)18-10-15-6-8-19(27-2)23-20(15)25(18)11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3
InChIKeyMIJVDPNZMFXGKX-UHFFFAOYSA-N
XLogP3.82
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ketone, 1-(2-(diethylamino)ethyl)-2-(p-ethoxybenzyl)-5-benzimidazolyl methyl
CID 25957
2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 24863434
2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 44561005
(R)-2-(4-ethoxybenzyl)-N,N-diethyl-1-((1-methylpiperidin-2-yl)methyl)-1H-benzo[d]imidazole-5-carboxamide
CID 9825614
1-(Cyclopropylmethyl)-2-[(6-ethoxy-3-pyridinyl)methyl]-N,N-diethyl-1H-benzimidazole-5-carboxamide
CID 10294778
N,N-diisopentyl-2-(4-methoxyphenyl)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
CID 11398483
1-(Cyclopropylmethyl)-2-(4-ethoxybenzyl)-5-(1-pyrrolidinylcarbonyl)-1H-benzimidazole
CID 22181275
2-(4-Ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benzimidazole-5-carboxamide
CID 22181304
2-(4-ethoxybenzyl)-N-cyclohexyl-1-(cyclopropylmethyl)-N-methyl-1H-benzo[d]imidazole-5-carboxamide
CID 22181387
2-(4-ethoxybenzyl)-1-(2-(dimethylamino)ethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 22181394
2-(4-(cyclopentyloxy)benzyl)-N,N-diethyl-1-isopentyl-1H-benzo[d]imidazole-5-carboxamide
CID 22181408
2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-diethyl-1H-benzo[d]imidazole-5-carboxamide
CID 22181435

Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The IUPAC name of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde (CID 172766123) is 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde.
What is the SMILES notation for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The canonical SMILES for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde is COc1ccc2cc(-c3nc4cc(C=O)ccc4n3C)n(CC3CC3)c2n1.
What is the InChIKey of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
The InChIKey is MIJVDPNZMFXGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-24-17-7-5-14(12-26)9-16(17)22-21(24)18-10-15-6-8-19(27-2)23-20(15)25(18)11-13-3-4-13/h5-10,12-13H,3-4,11H2,1-2H3.
What are the key properties of 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde?
2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde has a molecular weight of 360.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclopropylmethyl)-6-methoxypyrrolo[2,3-b]pyridin-2-yl]-1-methylbenzimidazole-5-carbaldehyde is sourced from PubChem (CID 172766123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).