N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid

C23H27N3O5 — CID 154908400

IUPACN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cccc(-c2ccc3c(c2)NC(=O)C3)c1.O=CO
InChIInChI=1S/C22H25N3O3.CH2O2/c1-3-28-20-13-25(2)12-19(20)24-22(27)17-6-4-5-14(9-17)15-7-8-16-11-21(26)23-18(16)10-15;2-1-3/h4-10,19-20H,3,11-13H2,1-2H3,(H,23,26)(H,24,27);1H,(H,2,3)/t19-,20-;/m0./s1
InChIKeySREQALFWVHSAOJ-FKLPMGAJSA-N
MW425.49 g/mol
LogP2.00
Rot. Bonds5

About N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid

N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid (PubChem CID 154908400) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid.

Molecular Properties

Compound NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid
PubChem CID154908400
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC NameN-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid
SMILESCCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cccc(-c2ccc3c(c2)NC(=O)C3)c1.O=CO
InChIInChI=1S/C22H25N3O3.CH2O2/c1-3-28-20-13-25(2)12-19(20)24-22(27)17-6-4-5-14(9-17)15-7-8-16-11-21(26)23-18(16)10-15;2-1-3/h4-10,19-20H,3,11-13H2,1-2H3,(H,23,26)(H,24,27);1H,(H,2,3)/t19-,20-;/m0./s1
InChIKeySREQALFWVHSAOJ-FKLPMGAJSA-N
XLogP2.00
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-6-methylpyrimidin-4-yl)-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 118793940
3-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 133265917
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-2,3-dimethyl-1H-indole-5-carboxamide
CID 91836549
2,6-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]benzamide
CID 91783951
3,5-dichloro-N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-methylbenzamide
CID 72926011
N-(2-methylcyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711889
6-phenyl-1,3-dihydroindol-2-one
CID 10536384
2-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 102710749
N-(2-aminocyclohexyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102711439
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 131926128
N-(1-ethylpiperidin-3-yl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712140
N-(4-ethoxy-1-methylpyrrolidin-3-yl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
CID 156609764

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid?
The IUPAC name of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid (CID 154908400) is N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid.
What is the SMILES notation for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid?
The canonical SMILES for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid is CCO[C@H]1CN(C)C[C@@H]1NC(=O)c1cccc(-c2ccc3c(c2)NC(=O)C3)c1.O=CO.
What is the InChIKey of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid?
The InChIKey is SREQALFWVHSAOJ-FKLPMGAJSA-N. The full InChI is InChI=1S/C22H25N3O3.CH2O2/c1-3-28-20-13-25(2)12-19(20)24-22(27)17-6-4-5-14(9-17)15-7-8-16-11-21(26)23-18(16)10-15;2-1-3/h4-10,19-20H,3,11-13H2,1-2H3,(H,23,26)(H,24,27);1H,(H,2,3)/t19-,20-;/m0./s1.
What are the key properties of N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid?
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid has a molecular weight of 425.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-3-(2-oxo-1,3-dihydroindol-6-yl)benzamide;formic acid is sourced from PubChem (CID 154908400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).