(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

C29H27N5O4 — CID 167076777

IUPAC(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCOc1cccc2[nH]c(C(=O)N3[C@@H]4CC[C@@H]4C[C@H]3C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C29H27N5O4/c1-38-25-8-4-7-20-18(25)12-22(31-20)26(35)34-23-10-9-16(23)11-24(34)27(36)33-15-29(13-17(33)14-30)19-5-2-3-6-21(19)32-28(29)37/h2-8,12,16-17,23-24,31H,9-11,13,15H2,1H3,(H,32,37)/t16-,17+,23-,24+,29+/m1/s1
InChIKeyYNIRTIGLZDIGPQ-BMJLXENRSA-N
MW509.57 g/mol
LogP3.18
Rot. Bonds3

About (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile

(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (PubChem CID 167076777) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.

Molecular Properties

Compound Name(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
PubChem CID167076777
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Name(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile
SMILESCOc1cccc2[nH]c(C(=O)N3[C@@H]4CC[C@@H]4C[C@H]3C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12
InChIInChI=1S/C29H27N5O4/c1-38-25-8-4-7-20-18(25)12-22(31-20)26(35)34-23-10-9-16(23)11-24(34)27(36)33-15-29(13-17(33)14-30)19-5-2-3-6-21(19)32-28(29)37/h2-8,12,16-17,23-24,31H,9-11,13,15H2,1H3,(H,32,37)/t16-,17+,23-,24+,29+/m1/s1
InChIKeyYNIRTIGLZDIGPQ-BMJLXENRSA-N
XLogP3.18
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The IUPAC name of (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile (CID 167076777) is (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile.
What is the SMILES notation for (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The canonical SMILES for (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is COc1cccc2[nH]c(C(=O)N3[C@@H]4CC[C@@H]4C[C@H]3C(=O)N3C[C@]4(C[C@H]3C#N)C(=O)Nc3ccccc34)cc12.
What is the InChIKey of (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
The InChIKey is YNIRTIGLZDIGPQ-BMJLXENRSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-38-25-8-4-7-20-18(25)12-22(31-20)26(35)34-23-10-9-16(23)11-24(34)27(36)33-15-29(13-17(33)14-30)19-5-2-3-6-21(19)32-28(29)37/h2-8,12,16-17,23-24,31H,9-11,13,15H2,1H3,(H,32,37)/t16-,17+,23-,24+,29+/m1/s1.
What are the key properties of (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile?
(2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile has a molecular weight of 509.57 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3R)-1'-[(1R,3S,5R)-2-(4-methoxy-1H-indole-2-carbonyl)-2-azabicyclo[3.2.0]heptane-3-carbonyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonitrile is sourced from PubChem (CID 167076777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).