6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one

C16H16ClNO — CID 170500123

IUPAC6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C=CCCCl)cc21
InChIInChI=1S/C16H16ClNO/c17-9-2-1-4-11-7-8-14-13(10-11)12-5-3-6-15(19)16(12)18-14/h1,4,7-8,10,18H,2-3,5-6,9H2
InChIKeyQPPIXFDINNVZMG-UHFFFAOYSA-N
MW273.76 g/mol
LogP4.33
Rot. Bonds3

About 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one

6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one (PubChem CID 170500123) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one.

Molecular Properties

Compound Name6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
PubChem CID170500123
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
SMILESO=C1CCCc2c1[nH]c1ccc(C=CCCCl)cc21
InChIInChI=1S/C16H16ClNO/c17-9-2-1-4-11-7-8-14-13(10-11)12-5-3-6-15(19)16(12)18-14/h1,4,7-8,10,18H,2-3,5-6,9H2
InChIKeyQPPIXFDINNVZMG-UHFFFAOYSA-N
XLogP4.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
CID 169458208
6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 2829068
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 169487550
6-(4-chlorobut-1-enyl)-3H-1,3-benzoxazol-2-one
CID 170499340
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)prop-2-ene-1-thiol
CID 169456122
7-fluoro-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 51052054
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257
2-phenylmethoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 40628715
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124
7-pyrrolidin-1-yl-2,3,4,9-tetrahydrocarbazol-1-one
CID 168514873
benzyl N-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813718

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The IUPAC name of 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one (CID 170500123) is 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one.
What is the SMILES notation for 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The canonical SMILES for 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one is O=C1CCCc2c1[nH]c1ccc(C=CCCCl)cc21.
What is the InChIKey of 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one?
The InChIKey is QPPIXFDINNVZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-9-2-1-4-11-7-8-14-13(10-11)12-5-3-6-15(19)16(12)18-14/h1,4,7-8,10,18H,2-3,5-6,9H2.
What are the key properties of 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one?
6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one has a molecular weight of 273.76 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one is sourced from PubChem (CID 170500123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).