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

C31H33N5O4 — CID 163372914

IUPACN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC3CCCC3)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C31H33N5O4/c1-35(28(37)25-15-21-23(33-25)12-7-13-27(21)40-2)26(14-19-8-3-4-9-19)29(38)36-18-31(16-20(36)17-32)22-10-5-6-11-24(22)34-30(31)39/h5-7,10-13,15,19-20,26,33H,3-4,8-9,14,16,18H2,1-2H3,(H,34,39)/t20-,26-,31-/m0/s1
InChIKeyKYJXCJCRJZCMQZ-CFYYQTPJSA-N
MW539.64 g/mol
LogP4.21
Rot. Bonds6

About N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (PubChem CID 163372914) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
PubChem CID163372914
Molecular FormulaC31H33N5O4
Molecular Weight539.64 g/mol
Exact Mass539.25
IUPAC NameN-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide
SMILESCOc1cccc2[nH]c(C(=O)N(C)[C@@H](CC3CCCC3)C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C31H33N5O4/c1-35(28(37)25-15-21-23(33-25)12-7-13-27(21)40-2)26(14-19-8-3-4-9-19)29(38)36-18-31(16-20(36)17-32)22-10-5-6-11-24(22)34-30(31)39/h5-7,10-13,15,19-20,26,33H,3-4,8-9,14,16,18H2,1-2H3,(H,34,39)/t20-,26-,31-/m0/s1
InChIKeyKYJXCJCRJZCMQZ-CFYYQTPJSA-N
XLogP4.21
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.21
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]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide (CID 163372914) is N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is COc1cccc2[nH]c(C(=O)N(C)[C@@H](CC3CCCC3)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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide?
The InChIKey is KYJXCJCRJZCMQZ-CFYYQTPJSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-35(28(37)25-15-21-23(33-25)12-7-13-27(21)40-2)26(14-19-8-3-4-9-19)29(38)36-18-31(16-20(36)17-32)22-10-5-6-11-24(22)34-30(31)39/h5-7,10-13,15,19-20,26,33H,3-4,8-9,14,16,18H2,1-2H3,(H,34,39)/t20-,26-,31-/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-cyclopentyl-1-oxopropan-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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide has a molecular weight of 539.64 g/mol, XLogP of 4.21, 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]-3-cyclopentyl-1-oxopropan-2-yl]-4-methoxy-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 163372914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).