methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate

C24H23NO3 — CID 23251690

IUPACmethyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate
SMILESC#CC[C@@]1(C(=O)OC)CCc2c(n(C)c3ccccc23)[C@]1(O)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-4-15-23(22(26)28-3)16-14-19-18-12-8-9-13-20(18)25(2)21(19)24(23,27)17-10-6-5-7-11-17/h1,5-13,27H,14-16H2,2-3H3/t23-,24+/m0/s1
InChIKeyMVKMQXPQBBTPCJ-BJKOFHAPSA-N
MW373.45 g/mol
LogP3.54
Rot. Bonds3

About methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate

methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate (PubChem CID 23251690) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate
PubChem CID23251690
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Namemethyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate
SMILESC#CC[C@@]1(C(=O)OC)CCc2c(n(C)c3ccccc23)[C@]1(O)c1ccccc1
InChIInChI=1S/C24H23NO3/c1-4-15-23(22(26)28-3)16-14-19-18-12-8-9-13-20(18)25(2)21(19)24(23,27)17-10-6-5-7-11-17/h1,5-13,27H,14-16H2,2-3H3/t23-,24+/m0/s1
InChIKeyMVKMQXPQBBTPCJ-BJKOFHAPSA-N
XLogP3.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3,3-diphenyl-1,2-dihydrocyclopenta[b]indole
CID 3692587
methyl 2-(2-cyanoethyl)-9-methyl-1-oxo-3,4-dihydrocarbazole-2-carboxylate
CID 11324349
3-[(1R)-1,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl]propanoic acid
CID 129405053
(1S,12bR)-1-ethyl-12,12b-dimethyl-3,4,6,7-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylic acid;ethanesulfonic acid
CID 88632265
1',4-dimethylspiro[1,2-dihydrocyclopenta[b]indole-3,4'-piperidine]
CID 22896575
dimethyl 9-methyl-3,4-dihydrocarbazole-1,2-dicarboxylate
CID 18366732
methyl 9-methyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84613051
methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
CID 11470557
1,1,9-trimethyl-3,4-dihydro-2H-pyrido[3,4-b]indole
CID 82393965
methyl 1-[6-phenyl-2,2-bis(prop-2-ynyl)-1,3-dihydroinden-5-yl]indole-3-carboxylate
CID 122373149
methyl 1-carbamoyl-2-(2-hydroxyethyl)-2-phenylcyclopropane-1-carboxylate
CID 59692369
methyl 2-[3-(hydroxymethyl)-9-methyl-4-oxo-1,2-dihydrocarbazol-3-yl]-2-oxoacetate
CID 18999163

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate?
The IUPAC name of methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate (CID 23251690) is methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate.
What is the SMILES notation for methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate?
The canonical SMILES for methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate is C#CC[C@@]1(C(=O)OC)CCc2c(n(C)c3ccccc23)[C@]1(O)c1ccccc1.
What is the InChIKey of methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate?
The InChIKey is MVKMQXPQBBTPCJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H23NO3/c1-4-15-23(22(26)28-3)16-14-19-18-12-8-9-13-20(18)25(2)21(19)24(23,27)17-10-6-5-7-11-17/h1,5-13,27H,14-16H2,2-3H3/t23-,24+/m0/s1.
What are the key properties of methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate?
methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S)-1-hydroxy-9-methyl-1-phenyl-2-prop-2-ynyl-3,4-dihydrocarbazole-2-carboxylate is sourced from PubChem (CID 23251690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).