ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C28H27ClN4O3 — CID 66640884

IUPACethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCc1c(C(=O)N2C=C(C(=O)OCC)c3[nH]c4ccccc4c3CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3/c1-3-7-25-22(16-30-33(25)19-12-10-18(29)11-13-19)27(34)32-15-14-21-20-8-5-6-9-24(20)31-26(21)23(17-32)28(35)36-4-2/h5-6,8-13,16-17,31H,3-4,7,14-15H2,1-2H3
InChIKeyQODVORPFNDBETH-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.56
Rot. Bonds6

About ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 66640884) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID66640884
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Nameethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCc1c(C(=O)N2C=C(C(=O)OCC)c3[nH]c4ccccc4c3CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C28H27ClN4O3/c1-3-7-25-22(16-30-33(25)19-12-10-18(29)11-13-19)27(34)32-15-14-21-20-8-5-6-9-24(20)31-26(21)23(17-32)28(35)36-4-2/h5-6,8-13,16-17,31H,3-4,7,14-15H2,1-2H3
InChIKeyQODVORPFNDBETH-UHFFFAOYSA-N
XLogP5.56
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate with MolForge

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Related Compounds

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
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 9-bromo-3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640793
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-(2,4-dichlorobenzoyl)-9-fluoro-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640407
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(2,4-dichlorobenzoyl)-9-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641017
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 3-(6-morpholin-4-ylpyridine-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 66640884) is ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCc1c(C(=O)N2C=C(C(=O)OCC)c3[nH]c4ccccc4c3CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is QODVORPFNDBETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-3-7-25-22(16-30-33(25)19-12-10-18(29)11-13-19)27(34)32-15-14-21-20-8-5-6-9-24(20)31-26(21)23(17-32)28(35)36-4-2/h5-6,8-13,16-17,31H,3-4,7,14-15H2,1-2H3.
What are the key properties of ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-chlorophenyl)-5-propylpyrazole-4-carbonyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 66640884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).