tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate

C25H30Cl2N2O3 — CID 91506872

IUPACtert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2c3c(ccc(Cl)c3Cl)N(CCOc3ccccc3)[C@@H]2CC1
InChIInChI=1S/C25H30Cl2N2O3/c1-25(2,3)32-24(30)28-13-11-18-20(12-14-28)29(15-16-31-17-7-5-4-6-8-17)21-10-9-19(26)23(27)22(18)21/h4-10,18,20H,11-16H2,1-3H3/t18-,20+/m0/s1
InChIKeyOEADZXDTHVBGMU-AZUAARDMSA-N
MW477.43 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 91506872) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID91506872
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Nametert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2c3c(ccc(Cl)c3Cl)N(CCOc3ccccc3)[C@@H]2CC1
InChIInChI=1S/C25H30Cl2N2O3/c1-25(2,3)32-24(30)28-13-11-18-20(12-14-28)29(15-16-31-17-7-5-4-6-8-17)21-10-9-19(26)23(27)22(18)21/h4-10,18,20H,11-16H2,1-3H3/t18-,20+/m0/s1
InChIKeyOEADZXDTHVBGMU-AZUAARDMSA-N
XLogP6.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-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

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tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
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tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
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tert-butyl 4-[(2S)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889370
tert-butyl 4-[(2R)-4-oxo-4-(2-phenoxyethylamino)butan-2-yl]piperidine-1-carboxylate
CID 124889372
tert-butyl 4-[4-[2-(2-chlorophenoxy)ethyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 55490967
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate (CID 91506872) is tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2c3c(ccc(Cl)c3Cl)N(CCOc3ccccc3)[C@@H]2CC1.
What is the InChIKey of tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is OEADZXDTHVBGMU-AZUAARDMSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-25(2,3)32-24(30)28-13-11-18-20(12-14-28)29(15-16-31-17-7-5-4-6-8-17)21-10-9-19(26)23(27)22(18)21/h4-10,18,20H,11-16H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 477.43 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5aR,10bR)-9,10-dichloro-6-(2-phenoxyethyl)-1,2,4,5,5a,10b-hexahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 91506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).