methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

C28H29ClF2N4O5 — CID 167080053

IUPACmethyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)C1C[C@@]2(CN1C(=O)C(CC(C)C)NC(=O)C1Cc3c(F)cc(F)cc3N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H29ClF2N4O5/c1-13(2)6-22(33-24(36)21-10-16-18(31)8-15(30)9-20(16)32-21)25(37)35-12-28(11-23(35)26(38)40-3)17-7-14(29)4-5-19(17)34-27(28)39/h4-5,7-9,13,21-23,32H,6,10-12H2,1-3H3,(H,33,36)(H,34,39)/t21?,22?,23?,28-/m0/s1
InChIKeyZLXOFJFTZPSINA-ZYYUKBQYSA-N
MW575.01 g/mol
LogP3.15
Rot. Bonds6

About methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate

methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (PubChem CID 167080053) has the molecular formula C28H29ClF2N4O5 and a molecular weight of 575.01 g/mol. Its IUPAC name is methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
PubChem CID167080053
Molecular FormulaC28H29ClF2N4O5
Molecular Weight575.01 g/mol
Exact Mass574.18
IUPAC Namemethyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate
SMILESCOC(=O)C1C[C@@]2(CN1C(=O)C(CC(C)C)NC(=O)C1Cc3c(F)cc(F)cc3N1)C(=O)Nc1ccc(Cl)cc12
InChIInChI=1S/C28H29ClF2N4O5/c1-13(2)6-22(33-24(36)21-10-16-18(31)8-15(30)9-20(16)32-21)25(37)35-12-28(11-23(35)26(38)40-3)17-7-14(29)4-5-19(17)34-27(28)39/h4-5,7-9,13,21-23,32H,6,10-12H2,1-3H3,(H,33,36)(H,34,39)/t21?,22?,23?,28-/m0/s1
InChIKeyZLXOFJFTZPSINA-ZYYUKBQYSA-N
XLogP3.15
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.01
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate with MolForge

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Related Compounds

(2'S,3R)-5-chloro-1'-[(2S)-4-fluoro-4-methyl-2-(methylamino)pentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 163373157
benzyl N-[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 164777020
tert-butyl (2'S)-2'-carbamoyl-5-chloro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carboxylate
CID 164777025
N-[(2S)-1-[(2'S,3R)-5-chloro-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-4,6-difluoro-1H-indole-2-carboxamide
CID 163373415
2,6-dichloro-N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-5-fluoro-2-oxo-2'-propan-2-ylspiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]benzamide
CID 167080159
N-[(2S)-1-[(2'S,3R)-2'-cyano-6-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 163373593
(2'S,3R)-1'-[5-methyl-2-(methylamino)hexanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 175232346
2-[(3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-N-(2,5-difluorophenyl)-4-methylpentanamide
CID 168892721
methyl 4-bromo-2-[[[(2S)-1-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoate
CID 168792868
N-[(2S)-3-cyclopropyl-1-[(2'S,3R)-2'-ethanimidoyl-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-3-(trifluoromethoxy)benzamide
CID 167075128
N-[(2S)-1-[(2'S,3R)-2'-[2-(benzylamino)-2-oxoacetyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 165060302
(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171732899

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate (CID 167080053) is methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is COC(=O)C1C[C@@]2(CN1C(=O)C(CC(C)C)NC(=O)C1Cc3c(F)cc(F)cc3N1)C(=O)Nc1ccc(Cl)cc12.
What is the InChIKey of methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is ZLXOFJFTZPSINA-ZYYUKBQYSA-N. The full InChI is InChI=1S/C28H29ClF2N4O5/c1-13(2)6-22(33-24(36)21-10-16-18(31)8-15(30)9-20(16)32-21)25(37)35-12-28(11-23(35)26(38)40-3)17-7-14(29)4-5-19(17)34-27(28)39/h4-5,7-9,13,21-23,32H,6,10-12H2,1-3H3,(H,33,36)(H,34,39)/t21?,22?,23?,28-/m0/s1.
What are the key properties of methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate?
methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 575.01 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-chloro-1'-[2-[(4,6-difluoro-2,3-dihydro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 167080053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).