N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

C30H33N5O5 — CID 163373037

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)C(C)OC(C)(C)C)cc12
InChIInChI=1S/C30H33N5O5/c1-17(40-29(2,3)4)25(34-26(36)23-13-19-21(32-23)11-8-12-24(19)39-5)27(37)35-16-30(14-18(35)15-31)20-9-6-7-10-22(20)33-28(30)38/h6-13,17-18,25,32H,14,16H2,1-5H3,(H,33,38)(H,34,36)/t17?,18-,25-,30-/m0/s1
InChIKeyCNIYVBIDLPCYPG-OFPMQSLHSA-N
MW543.62 g/mol
LogP3.49
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide

N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (PubChem CID 163373037) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
PubChem CID163373037
Molecular FormulaC30H33N5O5
Molecular Weight543.62 g/mol
Exact Mass543.25
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)C(C)OC(C)(C)C)cc12
InChIInChI=1S/C30H33N5O5/c1-17(40-29(2,3)4)25(34-26(36)23-13-19-21(32-23)11-8-12-24(19)39-5)27(37)35-16-30(14-18(35)15-31)20-9-6-7-10-22(20)33-28(30)38/h6-13,17-18,25,32H,14,16H2,1-5H3,(H,33,38)(H,34,36)/t17?,18-,25-,30-/m0/s1
InChIKeyCNIYVBIDLPCYPG-OFPMQSLHSA-N
XLogP3.49
TPSA136.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.62
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide (CID 163373037) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N[C@H](C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)C(C)OC(C)(C)C)cc12.
What is the InChIKey of N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
The InChIKey is CNIYVBIDLPCYPG-OFPMQSLHSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-17(40-29(2,3)4)25(34-26(36)23-13-19-21(32-23)11-8-12-24(19)39-5)27(37)35-16-30(14-18(35)15-31)20-9-6-7-10-22(20)33-28(30)38/h6-13,17-18,25,32H,14,16H2,1-5H3,(H,33,38)(H,34,36)/t17?,18-,25-,30-/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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide?
N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide has a molecular weight of 543.62 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide is sourced from PubChem (CID 163373037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).