methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

C25H30N2O2 — CID 101093305

IUPACmethyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1CN([C@@H]2C3=C(CC=C3)CCC2(C)C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H30N2O2/c1-25(2)13-11-16-7-6-9-17(16)23(25)27-14-12-19-18-8-4-5-10-21(18)26-22(19)20(15-27)24(28)29-3/h4-6,8-10,20,23,26H,7,11-15H2,1-3H3/t20?,23-/m1/s1
InChIKeyRHTJMZSGAMIVRG-GWQXNCQPSA-N
MW390.53 g/mol
LogP4.73
Rot. Bonds2

About methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate

methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 101093305) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID101093305
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Namemethyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCOC(=O)C1CN([C@@H]2C3=C(CC=C3)CCC2(C)C)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C25H30N2O2/c1-25(2)13-11-16-7-6-9-17(16)23(25)27-14-12-19-18-8-4-5-10-21(18)26-22(19)20(15-27)24(28)29-3/h4-6,8-10,20,23,26H,7,11-15H2,1-3H3/t20?,23-/m1/s1
InChIKeyRHTJMZSGAMIVRG-GWQXNCQPSA-N
XLogP4.73
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-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

CID 11798984
CID 11798984
methyl (5S)-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxylate
CID 71768206
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
methyl (1S,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 15287603
ethyl 3-(4-methoxycarbonylbenzoyl)-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641031
methyl 2-[(1S,12bS)-1-ethyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]acetate
CID 153284466
[(1R,12bR)-1-methyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl]methanol
CID 10286084
(111C)methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 135390911
methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 2866
methyl 3-(1-butyl-3,4,6,7,12,12b-hexahydro-2H-indolo[2,3-a]quinolizin-1-yl)propanoate
CID 626504
methyl (1S,15R,18S,19R,20R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate;hydrochloride
CID 131707600
methyl (15R,19S,20S)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CID 70820300

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 101093305) is methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is COC(=O)C1CN([C@@H]2C3=C(CC=C3)CCC2(C)C)CCc2c1[nH]c1ccccc21.
What is the InChIKey of methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is RHTJMZSGAMIVRG-GWQXNCQPSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-25(2)13-11-16-7-6-9-17(16)23(25)27-14-12-19-18-8-4-5-10-21(18)26-22(19)20(15-27)24(28)29-3/h4-6,8-10,20,23,26H,7,11-15H2,1-3H3/t20?,23-/m1/s1.
What are the key properties of methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate?
methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 390.53 g/mol, XLogP of 4.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-5,5-dimethyl-1,4,6,7-tetrahydroinden-4-yl]-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 101093305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).