[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

C23H21ClN2O3 — CID 91402944

IUPAC[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCC1(C)CN=CC(C(=O)OC(=O)c2cccc(CCl)c2)c2[nH]c3ccccc3c21
InChIInChI=1S/C23H21ClN2O3/c1-23(2)13-25-12-17(20-19(23)16-8-3-4-9-18(16)26-20)22(28)29-21(27)15-7-5-6-14(10-15)11-24/h3-10,12,17,26H,11,13H2,1-2H3
InChIKeyMXIVNIQLVUSTSG-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.74
Rot. Bonds3

About [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate

[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 91402944) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Name[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
PubChem CID91402944
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
SMILESCC1(C)CN=CC(C(=O)OC(=O)c2cccc(CCl)c2)c2[nH]c3ccccc3c21
InChIInChI=1S/C23H21ClN2O3/c1-23(2)13-25-12-17(20-19(23)16-8-3-4-9-18(16)26-20)22(28)29-21(27)15-7-5-6-14(10-15)11-24/h3-10,12,17,26H,11,13H2,1-2H3
InChIKeyMXIVNIQLVUSTSG-UHFFFAOYSA-N
XLogP4.74
TPSA71.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

ethyl 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 90896810
ethyl 1,1-dimethyl-8-phenylmethoxy-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate
CID 91025232
methyl 1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90748864
ethane;propan-2-yl 3-(chloromethyl)benzoate
CID 145065930
1,1,3-trimethyl-3,4-dihydro-2H-cyclopenta[b]indole
CID 135213343
[3-(chloromethyl)phenyl]-phenylmethanone
CID 12677421
ethyl (5S)-3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,4,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 137348838
methyl (1S,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 754468
4-[3-(chloromethyl)benzoyl]-1,3-dihydroquinoxalin-2-one
CID 43156396
methyl (1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;hydrochloride
CID 140799629
ethyl 10-phenylmethoxy-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 91533588
propan-2-yl 1-(2-methoxybenzoyl)-1,2,5,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 90853971

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate (CID 91402944) is [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is CC1(C)CN=CC(C(=O)OC(=O)c2cccc(CCl)c2)c2[nH]c3ccccc3c21.
What is the InChIKey of [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is MXIVNIQLVUSTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-23(2)13-25-12-17(20-19(23)16-8-3-4-9-18(16)26-20)22(28)29-21(27)15-7-5-6-14(10-15)11-24/h3-10,12,17,26H,11,13H2,1-2H3.
What are the key properties of [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate?
[3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 408.89 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)benzoyl] 1,1-dimethyl-5,6-dihydro-2H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 91402944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).