ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate

C19H23ClN2O2 — CID 164680791

IUPACethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CC[C@@]12CCC/C(=C\Cl)C1=Nc1ccccc12
InChIInChI=1S/C19H23ClN2O2/c1-3-24-18(23)22(2)12-11-19-10-6-7-14(13-20)17(19)21-16-9-5-4-8-15(16)19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/b14-13+/t19-/m1/s1
InChIKeyVRJRPEVOBTVPJG-JKIKYLSZSA-N
MW346.86 g/mol
LogP4.80
Rot. Bonds4

About ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate

ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate (PubChem CID 164680791) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate
PubChem CID164680791
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Nameethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CC[C@@]12CCC/C(=C\Cl)C1=Nc1ccccc12
InChIInChI=1S/C19H23ClN2O2/c1-3-24-18(23)22(2)12-11-19-10-6-7-14(13-20)17(19)21-16-9-5-4-8-15(16)19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/b14-13+/t19-/m1/s1
InChIKeyVRJRPEVOBTVPJG-JKIKYLSZSA-N
XLogP4.80
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate 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

tert-butyl 2'-(trifluoromethyl)spiro[2H-pyrrole-3,3'-indole]-1-carboxylate
CID 135026078
3H-Indolium, 2-[2-[4-[(2-chloroethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, acetate (1:1)
CID 6442017
ethyl 9b-prop-2-enyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 102406839
Tert-butyl 2-methylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 132327585
tert-butyl (3R,3'R)-3'-ethenylspiro[indole-3,4'-piperidine]-1'-carboxylate
CID 135067536
tert-butyl (9bS)-1,3,4,9b-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 138982665
ethyl (3aS,6E)-6-(chloromethylidene)-3a-methyl-1,2,4,5-tetrahydropyrrolo[2,3-d]carbazole-3-carboxylate
CID 164680790
Tert-butyl 2-phenylspiro[indole-3,3'-pyrrolidine]-1'-carboxylate
CID 166444841
N-(2-chloroethyl)-N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline acetate
CID 175001
CID 145713903
CID 145713903
tert-Butyl spiro[indole-3,4'-piperidine]-1'-carboxylate
CID 49760903
tert-butyl 4a-chloro-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 59428062

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate (CID 164680791) is ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate is CCOC(=O)N(C)CC[C@@]12CCC/C(=C\Cl)C1=Nc1ccccc12.
What is the InChIKey of ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate?
The InChIKey is VRJRPEVOBTVPJG-JKIKYLSZSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-3-24-18(23)22(2)12-11-19-10-6-7-14(13-20)17(19)21-16-9-5-4-8-15(16)19/h4-5,8-9,13H,3,6-7,10-12H2,1-2H3/b14-13+/t19-/m1/s1.
What are the key properties of ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate?
ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate has a molecular weight of 346.86 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[(1E,4aR)-1-(chloromethylidene)-3,4-dihydro-2H-carbazol-4a-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 164680791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).