(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

C22H21ClFN3O3 — CID 93115311

IUPAC(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C22H21ClFN3O3/c1-30-19-7-4-12(23)9-18(19)25-20(28)16-11-14-3-2-8-27(14)22(16)15-10-13(24)5-6-17(15)26-21(22)29/h4-7,9-10,14,16H,2-3,8,11H2,1H3,(H,25,28)(H,26,29)/t14-,16+,22+/m1/s1
InChIKeyIYERFPXIFJOEGP-RQVMVGKASA-N
MW429.88 g/mol
LogP3.76
Rot. Bonds3

About (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide

(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (PubChem CID 93115311) has the molecular formula C22H21ClFN3O3 and a molecular weight of 429.88 g/mol. Its IUPAC name is (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
PubChem CID93115311
Molecular FormulaC22H21ClFN3O3
Molecular Weight429.88 g/mol
Exact Mass429.13
IUPAC Name(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C22H21ClFN3O3/c1-30-19-7-4-12(23)9-18(19)25-20(28)16-11-14-3-2-8-27(14)22(16)15-10-13(24)5-6-17(15)26-21(22)29/h4-7,9-10,14,16H,2-3,8,11H2,1H3,(H,25,28)(H,26,29)/t14-,16+,22+/m1/s1
InChIKeyIYERFPXIFJOEGP-RQVMVGKASA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide with MolForge

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Related Compounds

(2S,3S,8R)-N-(5-chloro-2-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163083002
5'-bromo-N-(4-methoxyphenyl)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 73400372
methyl 3-[[(2S,3R,8R)-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]thiophene-2-carboxylate
CID 156585744
(2S)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468418
(2R)-N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1468417
(2S,3S,8R)-2'-oxo-N-phenylspiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 162978594
(3R,3'R,5'R)-5-chloro-N-(5-chloro-2-methoxyphenyl)-5'-[(1S)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 124870361
(2S,3S,8R)-5'-chloro-N-(4-methoxyphenyl)-7'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26885465
N-[(3-chlorophenyl)methyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 46274187
(2R,3S,8R)-7'-chloro-N-(4-methoxyphenyl)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 26884913
(3R,3'S,5'S)-N-(2,5-dimethoxyphenyl)-5-fluoro-5'-[(1R)-1-hydroxyethyl]-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxamide
CID 51808887
(2S,3R,8R)-N-[2-(4-fluorophenyl)ethyl]-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide
CID 163318712

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The IUPAC name of (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide (CID 93115311) is (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide.
What is the SMILES notation for (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The canonical SMILES for (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@@H]1C[C@H]2CCCN2[C@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
The InChIKey is IYERFPXIFJOEGP-RQVMVGKASA-N. The full InChI is InChI=1S/C22H21ClFN3O3/c1-30-19-7-4-12(23)9-18(19)25-20(28)16-11-14-3-2-8-27(14)22(16)15-10-13(24)5-6-17(15)26-21(22)29/h4-7,9-10,14,16H,2-3,8,11H2,1H3,(H,25,28)(H,26,29)/t14-,16+,22+/m1/s1.
What are the key properties of (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide?
(2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,8R)-N-(5-chloro-2-methoxyphenyl)-5'-fluoro-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carboxamide is sourced from PubChem (CID 93115311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).