methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate

C19H18ClN3O4 — CID 87844066

IUPACmethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)[C@@](O)(CCc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C19H18ClN3O4/c1-27-18(25)19(26,8-7-12-5-3-2-4-6-12)23-17(24)14-9-13-10-16(20)21-11-15(13)22-14/h2-6,9-11,22,26H,7-8H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyXJADIDPAYVAHGQ-IBGZPJMESA-N
MW387.82 g/mol
LogP2.44
Rot. Bonds6

About methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate

methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate (PubChem CID 87844066) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
PubChem CID87844066
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Namemethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
SMILESCOC(=O)[C@@](O)(CCc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C19H18ClN3O4/c1-27-18(25)19(26,8-7-12-5-3-2-4-6-12)23-17(24)14-9-13-10-16(20)21-11-15(13)22-14/h2-6,9-11,22,26H,7-8H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyXJADIDPAYVAHGQ-IBGZPJMESA-N
XLogP2.44
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl 4-phenylbutanoate
CID 142971269
N-(1-amino-2-hydroxy-1-oxo-4-phenylbutan-2-yl)-5-chloro-1H-indole-2-carboxamide
CID 22593878
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11404727
5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753653
5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753621
5-chloro-N-[(2S,3S)-3-hydroxy-4-oxo-1-phenyl-4-pyrrolidin-1-ylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753679
ethyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-3-(4-fluorophenyl)propanoate
CID 59753673
5-chloro-N-[1-(dimethylamino)-1-oxo-3-pyridin-4-ylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 72979930
5-methoxy-N-(4-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 57344659
ethyl 2-amino-3-(5-chloro-1H-pyrrolo[2,3-c]pyridin-2-yl)-3-oxopropanoate
CID 87785070
5-chloro-N-[(2S)-1-[ethyl(methyl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 76852794
methyl 2-[(6-chloro-1H-indole-2-carbonyl)amino]-4-phenylbutanoate
CID 70120137

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate (CID 87844066) is methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate is COC(=O)[C@@](O)(CCc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
The InChIKey is XJADIDPAYVAHGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-27-18(25)19(26,8-7-12-5-3-2-4-6-12)23-17(24)14-9-13-10-16(20)21-11-15(13)22-14/h2-6,9-11,22,26H,7-8H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate?
methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate has a molecular weight of 387.82 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 87844066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).