benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate

C40H30N2O4 — CID 98492847

IUPACbenzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C40H30N2O4/c43-36(27-15-4-1-5-16-27)35-34(38(44)46-37(28-17-6-2-7-18-28)29-19-8-3-9-20-29)40(30-21-11-12-22-31(30)41-39(40)45)33-25-24-26-14-10-13-23-32(26)42(33)35/h1-25,33-35,37H,(H,41,45)/t33-,34+,35-,40+/m1/s1
InChIKeyMDJCLLFNQWSQHV-MCGMGUOFSA-N
MW602.69 g/mol
LogP6.99
Rot. Bonds6

About benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate

benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (PubChem CID 98492847) has the molecular formula C40H30N2O4 and a molecular weight of 602.69 g/mol. Its IUPAC name is benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate.

Molecular Properties

Compound Namebenzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
PubChem CID98492847
Molecular FormulaC40H30N2O4
Molecular Weight602.69 g/mol
Exact Mass602.22
IUPAC Namebenzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
SMILESO=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12
InChIInChI=1S/C40H30N2O4/c43-36(27-15-4-1-5-16-27)35-34(38(44)46-37(28-17-6-2-7-18-28)29-19-8-3-9-20-29)40(30-21-11-12-22-31(30)41-39(40)45)33-25-24-26-14-10-13-23-32(26)42(33)35/h1-25,33-35,37H,(H,41,45)/t33-,34+,35-,40+/m1/s1
InChIKeyMDJCLLFNQWSQHV-MCGMGUOFSA-N
XLogP6.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzhydryl (1'S,2'S,3S,3'aR)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
CID 99665840
benzhydryl (1'R,2'S,3R)-1'-(4-bromobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
CID 138039974
benzhydryl (1'S,2'S,3R,3'aR)-1'-(3-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate
CID 99661337
benzhydryl (1'R,2'R,3R,3'aR)-2'-(4-fluorobenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 98492987
benzhydryl (1'R,2'S,3R,3'aS)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99664712
benzhydryl (1'S,2'S,3S,3'aR)-2'-(4-methoxybenzoyl)-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 99660194
(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124788155
1'-benzoyl-2'-(2-chlorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 3719343
(1'S,2'R,3R,3'aR)-1'-benzoyl-2'-(2-fluorobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 93116514
(1'S,2'R,3S,3'aS)-1'-benzoyl-2'-(furan-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124794552
ethyl (1'R,2'S,3S,3'aS)-2'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-1'-carboxylate
CID 162861000
(1'S,2'R,3S,3'aR)-1'-benzoyl-2'-(pyridine-2-carbonyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124793397

Frequently Asked Questions

What is the IUPAC name of benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?
The IUPAC name of benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate (CID 98492847) is benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate.
What is the SMILES notation for benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?
The canonical SMILES for benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]2[C@]12C(=O)Nc1ccccc12.
What is the InChIKey of benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?
The InChIKey is MDJCLLFNQWSQHV-MCGMGUOFSA-N. The full InChI is InChI=1S/C40H30N2O4/c43-36(27-15-4-1-5-16-27)35-34(38(44)46-37(28-17-6-2-7-18-28)29-19-8-3-9-20-29)40(30-21-11-12-22-31(30)41-39(40)45)33-25-24-26-14-10-13-23-32(26)42(33)35/h1-25,33-35,37H,(H,41,45)/t33-,34+,35-,40+/m1/s1.
What are the key properties of benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate?
benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate has a molecular weight of 602.69 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (1'R,2'S,3S,3'aR)-1'-benzoyl-2-oxospiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2'-carboxylate is sourced from PubChem (CID 98492847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).