(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile

C43H38N6O2 — CID 118724225

IUPAC(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESCCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C43H38N6O2/c1-2-3-24-47-36-22-13-11-20-34(36)43(41(47)51)39(33-27-49(30-17-8-5-9-18-30)46-38(33)29-15-6-4-7-16-29)42(28-44,37-23-14-25-48(37)43)40(50)32-26-45-35-21-12-10-19-31(32)35/h4-13,15-22,26-27,37,39,45H,2-3,14,23-25H2,1H3/t37?,39-,42+,43+/m1/s1
InChIKeyCENYGJFPVKWSKL-ZRYLQVHWSA-N
MW670.82 g/mol
LogP8.02
Rot. Bonds8

About (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile

(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (PubChem CID 118724225) has the molecular formula C43H38N6O2 and a molecular weight of 670.82 g/mol. Its IUPAC name is (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
PubChem CID118724225
Molecular FormulaC43H38N6O2
Molecular Weight670.82 g/mol
Exact Mass670.31
IUPAC Name(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile
SMILESCCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12
InChIInChI=1S/C43H38N6O2/c1-2-3-24-47-36-22-13-11-20-34(36)43(41(47)51)39(33-27-49(30-17-8-5-9-18-30)46-38(33)29-15-6-4-7-16-29)42(28-44,37-23-14-25-48(37)43)40(50)32-26-45-35-21-12-10-19-31(32)35/h4-13,15-22,26-27,37,39,45H,2-3,14,23-25H2,1H3/t37?,39-,42+,43+/m1/s1
InChIKeyCENYGJFPVKWSKL-ZRYLQVHWSA-N
XLogP8.02
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The IUPAC name of (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile (CID 118724225) is (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile.
What is the SMILES notation for (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The canonical SMILES for (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is CCCCN1C(=O)[C@]2(c3ccccc31)[C@H](c1cn(-c3ccccc3)nc1-c1ccccc1)[C@@](C#N)(C(=O)c1c[nH]c3ccccc13)C1CCCN12.
What is the InChIKey of (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
The InChIKey is CENYGJFPVKWSKL-ZRYLQVHWSA-N. The full InChI is InChI=1S/C43H38N6O2/c1-2-3-24-47-36-22-13-11-20-34(36)43(41(47)51)39(33-27-49(30-17-8-5-9-18-30)46-38(33)29-15-6-4-7-16-29)42(28-44,37-23-14-25-48(37)43)40(50)32-26-45-35-21-12-10-19-31(32)35/h4-13,15-22,26-27,37,39,45H,2-3,14,23-25H2,1H3/t37?,39-,42+,43+/m1/s1.
What are the key properties of (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile?
(1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile has a molecular weight of 670.82 g/mol, XLogP of 8.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-1'-butyl-2-(1,3-diphenylpyrazol-4-yl)-1-(1H-indole-3-carbonyl)-2'-oxospiro[5,6,7,8-tetrahydro-2H-pyrrolizine-3,3'-indole]-1-carbonitrile is sourced from PubChem (CID 118724225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).