(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

C27H27ClFN3O4 — CID 71042473

IUPAC(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NC2(c3cccc(Cl)c3)CC2)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C27H27ClFN3O4/c1-16(33)20-13-31(22-9-4-3-8-19(20)22)15-23(34)32-14-21(29)25(36-2)24(32)26(35)30-27(10-11-27)17-6-5-7-18(28)12-17/h3-9,12-13,21,24-25H,10-11,14-15H2,1-2H3,(H,30,35)/t21-,24-,25+/m0/s1
InChIKeyTZPGTQQECIOUOR-GVXSCFBNSA-N
MW511.98 g/mol
LogP3.87
Rot. Bonds7

About (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (PubChem CID 71042473) has the molecular formula C27H27ClFN3O4 and a molecular weight of 511.98 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
PubChem CID71042473
Molecular FormulaC27H27ClFN3O4
Molecular Weight511.98 g/mol
Exact Mass511.17
IUPAC Name(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)NC2(c3cccc(Cl)c3)CC2)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C27H27ClFN3O4/c1-16(33)20-13-31(22-9-4-3-8-19(20)22)15-23(34)32-14-21(29)25(36-2)24(32)26(35)30-27(10-11-27)17-6-5-7-18(28)12-17/h3-9,12-13,21,24-25H,10-11,14-15H2,1-2H3,(H,30,35)/t21-,24-,25+/m0/s1
InChIKeyTZPGTQQECIOUOR-GVXSCFBNSA-N
XLogP3.87
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.98
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-acetylindol-1-yl)-1-(3-fluoro-4-methoxypyrrolidin-1-yl)ethanone
CID 141341446
3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 147441291
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024
1-[2-(3-acetylindol-1-yl)acetyl]-N-[3-(2-chloro-3,4-difluorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
CID 123785533
[(2S,3S,4S)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-3-yl] acetate
CID 139313778
2-(3-acetylindol-1-yl)-1-[(2S,4R)-2-[5-(6-chloro-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
CID 118329417
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 153250154
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
[1-(3-chlorophenyl)cyclopropyl]carbamic acid
CID 122529573

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide (CID 71042473) is (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)NC2(c3cccc(Cl)c3)CC2)N(C(=O)Cn2cc(C(C)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is TZPGTQQECIOUOR-GVXSCFBNSA-N. The full InChI is InChI=1S/C27H27ClFN3O4/c1-16(33)20-13-31(22-9-4-3-8-19(20)22)15-23(34)32-14-21(29)25(36-2)24(32)26(35)30-27(10-11-27)17-6-5-7-18(28)12-17/h3-9,12-13,21,24-25H,10-11,14-15H2,1-2H3,(H,30,35)/t21-,24-,25+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[1-(3-chlorophenyl)cyclopropyl]-4-fluoro-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71042473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).