tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C27H31Cl2N3O3 — CID 22396642

IUPACtert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C
InChIInChI=1S/C27H31Cl2N3O3/c1-16-7-6-8-20(17(16)2)30-23(33)15-32-21-12-14-31(26(34)35-27(3,4)5)13-11-18(21)24-22(32)10-9-19(28)25(24)29/h6-10H,11-15H2,1-5H3,(H,30,33)
InChIKeyPEEGALACJXRCIJ-UHFFFAOYSA-N
MW516.47 g/mol
LogP6.54
Rot. Bonds3

About tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 22396642) has the molecular formula C27H31Cl2N3O3 and a molecular weight of 516.47 g/mol. Its IUPAC name is tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID22396642
Molecular FormulaC27H31Cl2N3O3
Molecular Weight516.47 g/mol
Exact Mass515.17
IUPAC Nametert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCc1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C
InChIInChI=1S/C27H31Cl2N3O3/c1-16-7-6-8-20(17(16)2)30-23(33)15-32-21-12-14-31(26(34)35-27(3,4)5)13-11-18(21)24-22(32)10-9-19(28)25(24)29/h6-10H,11-15H2,1-5H3,(H,30,33)
InChIKeyPEEGALACJXRCIJ-UHFFFAOYSA-N
XLogP6.54
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.47
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396686
2-(8,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 22396570
tert-butyl 4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 171701584
tert-butyl 4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidine-1-carboxylate
CID 52774608
2-(8,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 10024914
tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396677
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
tert-butyl N-[2-(2,3-dimethylanilino)-2-oxoethyl]carbamate
CID 23200830
2-(7,9-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(2,3-dimethylphenyl)acetamide
CID 22396555
N-(3-chloro-2-methylphenyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6465296
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
tert-butyl 7-bromo-6-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 22396642) is tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cc1cccc(NC(=O)Cn2c3c(c4c(Cl)c(Cl)ccc42)CCN(C(=O)OC(C)(C)C)CC3)c1C.
What is the InChIKey of tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is PEEGALACJXRCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N3O3/c1-16-7-6-8-20(17(16)2)30-23(33)15-32-21-12-14-31(26(34)35-27(3,4)5)13-11-18(21)24-22(32)10-9-19(28)25(24)29/h6-10H,11-15H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 516.47 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 22396642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).