N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide

C29H30FN5O4 — CID 163373295

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C29H30FN5O4/c1-28(2,30)14-23(34(3)25(36)22-12-18-20(32-22)10-7-11-24(18)39-4)26(37)35-16-29(13-17(35)15-31)19-8-5-6-9-21(19)33-27(29)38/h5-12,17,23,32H,13-14,16H2,1-4H3,(H,33,38)/t17-,23-,29-/m0/s1
InChIKeyQJDMARSQHXLLBE-HMWINLLGSA-N
MW531.59 g/mol
LogP3.77
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 163373295) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
PubChem CID163373295
Molecular FormulaC29H30FN5O4
Molecular Weight531.59 g/mol
Exact Mass531.23
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C29H30FN5O4/c1-28(2,30)14-23(34(3)25(36)22-12-18-20(32-22)10-7-11-24(18)39-4)26(37)35-16-29(13-17(35)15-31)19-8-5-6-9-21(19)33-27(29)38/h5-12,17,23,32H,13-14,16H2,1-4H3,(H,33,38)/t17-,23-,29-/m0/s1
InChIKeyQJDMARSQHXLLBE-HMWINLLGSA-N
XLogP3.77
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (CID 163373295) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CC(C)(C)F)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is QJDMARSQHXLLBE-HMWINLLGSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-28(2,30)14-23(34(3)25(36)22-12-18-20(32-22)10-7-11-24(18)39-4)26(37)35-16-29(13-17(35)15-31)19-8-5-6-9-21(19)33-27(29)38/h5-12,17,23,32H,13-14,16H2,1-4H3,(H,33,38)/t17-,23-,29-/m0/s1.
What are the key properties of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163373295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).