5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C21H23ClN4O3 — CID 59753653

IUPAC5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C21H23ClN4O3/c1-29-9-5-8-23-20(27)16(10-14-6-3-2-4-7-14)26-21(28)17-11-15-12-19(22)24-13-18(15)25-17/h2-4,6-7,11-13,16,25H,5,8-10H2,1H3,(H,23,27)(H,26,28)/t16-/m0/s1
InChIKeyYWJVAUPKTBAJFK-INIZCTEOSA-N
MW414.89 g/mol
LogP2.71
Rot. Bonds9

About 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 59753653) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID59753653
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCOCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIInChI=1S/C21H23ClN4O3/c1-29-9-5-8-23-20(27)16(10-14-6-3-2-4-7-14)26-21(28)17-11-15-12-19(22)24-13-18(15)25-17/h2-4,6-7,11-13,16,25H,5,8-10H2,1H3,(H,23,27)(H,26,28)/t16-/m0/s1
InChIKeyYWJVAUPKTBAJFK-INIZCTEOSA-N
XLogP2.71
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(2S)-1-[2-(ethylamino)ethylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 142971284
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
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-chloro-N-[(2S)-1-[ethyl(methyl)amino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 76852794
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11404727
5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
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
5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide;methyl 4-phenylbutanoate
CID 142971269
methyl (2S)-2-[(5-chloro-1H-pyrrolo[2,3-c]pyridine-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 87844066
5-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 11210633
5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 71533537

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 59753653) is 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is COCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc2cc(Cl)ncc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is YWJVAUPKTBAJFK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-29-9-5-8-23-20(27)16(10-14-6-3-2-4-7-14)26-21(28)17-11-15-12-19(22)24-13-18(15)25-17/h2-4,6-7,11-13,16,25H,5,8-10H2,1H3,(H,23,27)(H,26,28)/t16-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 414.89 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 59753653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).