2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide

C22H23ClN4O5 — CID 170314826

IUPAC2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)[nH]c2c1=O
InChIInChI=1S/C22H23ClN4O5/c1-3-31-22-17(10-18(28)32-22)26-20(29)11(2)27-7-6-13-9-16(25-19(13)21(27)30)12-4-5-15(24)14(23)8-12/h4-9,11,17,22,25H,3,10,24H2,1-2H3,(H,26,29)/t11?,17-,22?/m0/s1
InChIKeyAAMDNGMCWVNFBA-VWHUCZLXSA-N
MW458.90 g/mol
LogP2.59
Rot. Bonds6

About 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide

2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide (PubChem CID 170314826) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide.

Molecular Properties

Compound Name2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide
PubChem CID170314826
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide
SMILESCCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)[nH]c2c1=O
InChIInChI=1S/C22H23ClN4O5/c1-3-31-22-17(10-18(28)32-22)26-20(29)11(2)27-7-6-13-9-16(25-19(13)21(27)30)12-4-5-15(24)14(23)8-12/h4-9,11,17,22,25H,3,10,24H2,1-2H3,(H,26,29)/t11?,17-,22?/m0/s1
InChIKeyAAMDNGMCWVNFBA-VWHUCZLXSA-N
XLogP2.59
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide?
The IUPAC name of 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide (CID 170314826) is 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide.
What is the SMILES notation for 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide?
The canonical SMILES for 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide is CCOC1OC(=O)C[C@@H]1NC(=O)C(C)n1ccc2cc(-c3ccc(N)c(Cl)c3)[nH]c2c1=O.
What is the InChIKey of 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide?
The InChIKey is AAMDNGMCWVNFBA-VWHUCZLXSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-3-31-22-17(10-18(28)32-22)26-20(29)11(2)27-7-6-13-9-16(25-19(13)21(27)30)12-4-5-15(24)14(23)8-12/h4-9,11,17,22,25H,3,10,24H2,1-2H3,(H,26,29)/t11?,17-,22?/m0/s1.
What are the key properties of 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide?
2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide has a molecular weight of 458.90 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-amino-3-chlorophenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl]-N-[(3S)-2-ethoxy-5-oxooxolan-3-yl]propanamide is sourced from PubChem (CID 170314826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).