methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate

C23H24N2O2 — CID 102390639

IUPACmethyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2Cc3c([nH]c4ccccc34)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H24N2O2/c1-27-23(26)22-12-16-11-18-17-9-5-6-10-19(17)24-20(18)13-21(16)25(22)14-15-7-3-2-4-8-15/h2-10,16,21-22,24H,11-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyFCTLALHPSVVOIQ-USCONSEESA-N
MW360.46 g/mol
LogP3.70
Rot. Bonds3

About methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate

methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate (PubChem CID 102390639) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
PubChem CID102390639
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Namemethyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2Cc3c([nH]c4ccccc34)C[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H24N2O2/c1-27-23(26)22-12-16-11-18-17-9-5-6-10-19(17)24-20(18)13-21(16)25(22)14-15-7-3-2-4-8-15/h2-10,16,21-22,24H,11-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyFCTLALHPSVVOIQ-USCONSEESA-N
XLogP3.70
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-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

dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
methyl (1S,3R)-2-benzyl-1-(1,3-dithian-2-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 15384909
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
(1S,3S)-2-benzyl-1-(2,2-dimethoxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 15674755
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate?
The IUPAC name of methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate (CID 102390639) is methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate?
The canonical SMILES for methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2Cc3c([nH]c4ccccc34)C[C@H]2N1Cc1ccccc1.
What is the InChIKey of methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate?
The InChIKey is FCTLALHPSVVOIQ-USCONSEESA-N. The full InChI is InChI=1S/C23H24N2O2/c1-27-23(26)22-12-16-11-18-17-9-5-6-10-19(17)24-20(18)13-21(16)25(22)14-15-7-3-2-4-8-15/h2-10,16,21-22,24H,11-14H2,1H3/t16-,21+,22-/m0/s1.
What are the key properties of methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate?
methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate has a molecular weight of 360.46 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate is sourced from PubChem (CID 102390639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).