methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate

C21H20N2O3 — CID 135031745

IUPACmethyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
SMILESCOC(=O)N1C(=O)[C@@]2(Cc3ccccc3N3CCC[C@H]32)c2ccccc21
InChIInChI=1S/C21H20N2O3/c1-26-20(25)23-17-10-5-3-8-15(17)21(19(23)24)13-14-7-2-4-9-16(14)22-12-6-11-18(21)22/h2-5,7-10,18H,6,11-13H2,1H3/t18-,21-/m0/s1
InChIKeyLGCBVCAHYSISHM-RXVVDRJESA-N
MW348.40 g/mol
LogP3.26
Rot. Bonds

About methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate

methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate (PubChem CID 135031745) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
PubChem CID135031745
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate
SMILESCOC(=O)N1C(=O)[C@@]2(Cc3ccccc3N3CCC[C@H]32)c2ccccc21
InChIInChI=1S/C21H20N2O3/c1-26-20(25)23-17-10-5-3-8-15(17)21(19(23)24)13-14-7-2-4-9-16(14)22-12-6-11-18(21)22/h2-5,7-10,18H,6,11-13H2,1H3/t18-,21-/m0/s1
InChIKeyLGCBVCAHYSISHM-RXVVDRJESA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-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

(3aR)-5',5'-dimethylspiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 7678233
spiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,2'-cyclohexane]-1',3'-dione
CID 11380195
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
1-(4-acetyl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinolin-4-yl)ethanone
CID 164667773
(4aR,5R)-1'-(3-methoxypropyl)spiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11921548
methyl (1R,2R,3S)-2-tert-butyl-3-cyano-4-methylidene-2'-oxospiro[cyclopentane-1,3'-indole]-1'-carboxylate
CID 23657212
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416
1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 17037322
(3'aS,5S)-1-[2-(3,4-dimethoxyphenyl)ethyl]spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 100884924
ethyl 4-[(4aR,5S)-3'-methyl-5'-oxospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,4'-pyrazole]-1'-yl]benzoate
CID 92823738
N-[(3'aS)-1,3-dimethyl-2,4,6-trioxospiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-7'-yl]propanamide
CID 7643385
(5S,6'aS)-1-cyclopropyl-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
CID 41026669

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate?
The IUPAC name of methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate (CID 135031745) is methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate.
What is the SMILES notation for methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate?
The canonical SMILES for methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate is COC(=O)N1C(=O)[C@@]2(Cc3ccccc3N3CCC[C@H]32)c2ccccc21.
What is the InChIKey of methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate?
The InChIKey is LGCBVCAHYSISHM-RXVVDRJESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-20(25)23-17-10-5-3-8-15(17)21(19(23)24)13-14-7-2-4-9-16(14)22-12-6-11-18(21)22/h2-5,7-10,18H,6,11-13H2,1H3/t18-,21-/m0/s1.
What are the key properties of methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate?
methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S)-2'-oxospiro[2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline-4,3'-indole]-1'-carboxylate is sourced from PubChem (CID 135031745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).