propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C22H21ClN2O4S — CID 66640448

IUPACpropan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(S(=O)(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-22(26)19-13-25(30(27,28)16-9-7-15(23)8-10-16)12-11-18-17-5-3-4-6-20(17)24-21(18)19/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyKZKDZPCFCDGTFW-UHFFFAOYSA-N
MW444.94 g/mol
LogP4.36
Rot. Bonds4

About propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640448) has the molecular formula C22H21ClN2O4S and a molecular weight of 444.94 g/mol. Its IUPAC name is propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640448
Molecular FormulaC22H21ClN2O4S
Molecular Weight444.94 g/mol
Exact Mass444.09
IUPAC Namepropan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCC(C)OC(=O)C1=CN(S(=O)(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C22H21ClN2O4S/c1-14(2)29-22(26)19-13-25(30(27,28)16-9-7-15(23)8-10-16)12-11-18-17-5-3-4-6-20(17)24-21(18)19/h3-10,13-14,24H,11-12H2,1-2H3
InChIKeyKZKDZPCFCDGTFW-UHFFFAOYSA-N
XLogP4.36
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
propan-2-yl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640202
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
3-O-phenyl 5-O-propan-2-yl 2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylate
CID 90738927
propan-2-yl 3-(2-methoxybenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640617
propan-2-yl 1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 25223167
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
propan-2-yl 3-(2-benzyl-1,3-dioxole-4-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640283
(1S)-1-(4-chlorophenyl)-2-(4-propan-2-ylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870612
propan-2-yl 3-(3-chlorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
CID 24745437
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640448) is propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CC(C)OC(=O)C1=CN(S(=O)(=O)c2ccc(Cl)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is KZKDZPCFCDGTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4S/c1-14(2)29-22(26)19-13-25(30(27,28)16-9-7-15(23)8-10-16)12-11-18-17-5-3-4-6-20(17)24-21(18)19/h3-10,13-14,24H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 444.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-chlorophenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).