2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid

C23H25N5O3 — CID 164554411

IUPAC2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccc([C@@H](C)N)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C23H25N5O3/c1-12(24)16-7-6-14-9-18(28(21(14)25-16)11-13-4-5-13)22-26-17-8-15(23(29)30)10-19(31-3)20(17)27(22)2/h6-10,12-13H,4-5,11,24H2,1-3H3,(H,29,30)/t12-/m1/s1
InChIKeyFFOJLDPAMQUEJG-GFCCVEGCSA-N
MW419.49 g/mol
LogP3.73
Rot. Bonds6

About 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid

2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid (PubChem CID 164554411) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
PubChem CID164554411
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
SMILESCOc1cc(C(=O)O)cc2nc(-c3cc4ccc([C@@H](C)N)nc4n3CC3CC3)n(C)c12
InChIInChI=1S/C23H25N5O3/c1-12(24)16-7-6-14-9-18(28(21(14)25-16)11-13-4-5-13)22-26-17-8-15(23(29)30)10-19(31-3)20(17)27(22)2/h6-10,12-13H,4-5,11,24H2,1-3H3,(H,29,30)/t12-/m1/s1
InChIKeyFFOJLDPAMQUEJG-GFCCVEGCSA-N
XLogP3.73
TPSA108.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(cyclopropylmethyl)-6-(1,1-difluoroethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 146939536
2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340154
2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid;3,3-difluoroazetidine-1-carboxamide;ethane
CID 164554195
ethyl 2-[6-[(1R)-1-aminoethyl]-1-[[(1S,2S)-2-ethenylcyclopropyl]methyl]pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166561197
2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid
CID 86340186
N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,2-dimethylpropanamide
CID 167416919
propan-2-yl 2-[6-(1-aminoethyl)-1-(2,2-difluorobut-3-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 175379354
N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2-methylbenzamide
CID 167416849
N-[(1R)-1-[2-[5-[(5R)-5-amino-2-methyldiazinane-1-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]ethyl]-2,6-dimethylpyridine-3-carboxamide
CID 167416993
methyl 2-[7-(cyclopropylmethyl)-2-methylpyrrolo[2,3-d]pyrimidin-6-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 129231400
[(1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-piperidin-1-ylpyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 134481945
propan-2-yl 2-[6-[(1R)-1-aminoethyl]-1-(2,2-difluorohept-6-enyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylate
CID 166524671

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid (CID 164554411) is 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2nc(-c3cc4ccc([C@@H](C)N)nc4n3CC3CC3)n(C)c12.
What is the InChIKey of 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
The InChIKey is FFOJLDPAMQUEJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-12(24)16-7-6-14-9-18(28(21(14)25-16)11-13-4-5-13)22-26-17-8-15(23(29)30)10-19(31-3)20(17)27(22)2/h6-10,12-13H,4-5,11,24H2,1-3H3,(H,29,30)/t12-/m1/s1.
What are the key properties of 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid?
2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid has a molecular weight of 419.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1R)-1-aminoethyl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 164554411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).