tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate

C18H19Cl2NO3 — CID 155191560

IUPACtert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCCCC2=O
InChIInChI=1S/C18H19Cl2NO3/c1-18(2,3)24-17(23)21-12-9-8-11(19)15(20)14(12)10-6-4-5-7-13(22)16(10)21/h8-9H,4-7H2,1-3H3
InChIKeyKNHSOPDVTCBKFS-UHFFFAOYSA-N
MW368.26 g/mol
LogP5.64
Rot. Bonds

About tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate

tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate (PubChem CID 155191560) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
PubChem CID155191560
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Nametert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCCCC2=O
InChIInChI=1S/C18H19Cl2NO3/c1-18(2,3)24-17(23)21-12-9-8-11(19)15(20)14(12)10-6-4-5-7-13(22)16(10)21/h8-9H,4-7H2,1-3H3
InChIKeyKNHSOPDVTCBKFS-UHFFFAOYSA-N
XLogP5.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.26
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6,7-dichloro-3-oxo-2,3-dihydrocyclopenta[b]indole-4(1H)-carboxylate
CID 67377961
tert-butyl 7,8-dichloro-3-oxo-2,3-dihydrocyclopenta[b]indole-4(1H)-carboxylate
CID 67378066
2,3-Dichloro-7,8,9,10-tetrahydrocyclohepta[b]indol-6(5h)-one
CID 155191532
t-Butyl 2,3-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5(6h)-carboxylate
CID 155191545
1,2-Dichloro-7,8,9,10-tetrahydrocyclohepta[b]indol-6(5h)-one
CID 155191546
tert-Butyl 7-chloro-6-fluoro-1-oxo-3,4-dihydro-1H-carbazole-9(2H)-carboxylate
CID 67377888
tert-butyl 5-chloro-6-fluoro-1-oxo-3,4-dihydro-1H-carbazole-9(2H)-carboxylate
CID 67377902
5,6-dichloro-2-fluoro-9-(4-methylphenyl)-3,4-dihydro-2H-carbazol-1-one
CID 67380274
5,6-dichloro-2-fluoro-9-(2-methylphenyl)-3,4-dihydro-2H-carbazol-1-one
CID 67380276
Tert-butyl 5-chloro-3-(2-fluorophenyl)-2-formylindole-1-carboxylate
CID 102125888
1-(4,5,6-Trichloro-1,3-dimethylindol-2-yl)ethanone
CID 22097898
5,6-dichloro-2,3,4,9-tetrahydro-1H-carbazol-1-one
CID 67377640

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The IUPAC name of tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate (CID 155191560) is tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate.
What is the SMILES notation for tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The canonical SMILES for tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate is CC(C)(C)OC(=O)n1c2c(c3c(Cl)c(Cl)ccc31)CCCCC2=O.
What is the InChIKey of tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
The InChIKey is KNHSOPDVTCBKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-18(2,3)24-17(23)21-12-9-8-11(19)15(20)14(12)10-6-4-5-7-13(22)16(10)21/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate?
tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate has a molecular weight of 368.26 g/mol, XLogP of 5.64, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-dichloro-6-oxo-7,8,9,10-tetrahydrocyclohepta[b]indole-5-carboxylate is sourced from PubChem (CID 155191560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).