(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

C16H15BrFNO2 — CID 135155645

IUPAC(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESC=C(C)[C@H]1CCc2c([nH]c3c(C(=O)O)cc(F)c(Br)c23)C1
InChIInChI=1S/C16H15BrFNO2/c1-7(2)8-3-4-9-12(5-8)19-15-10(16(20)21)6-11(18)14(17)13(9)15/h6,8,19H,1,3-5H2,2H3,(H,20,21)/t8-/m0/s1
InChIKeyKBNRSRPCRFDTQW-QMMMGPOBSA-N
MW352.20 g/mol
LogP4.45
Rot. Bonds2

About (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid

(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (PubChem CID 135155645) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.

Molecular Properties

Compound Name(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
PubChem CID135155645
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid
SMILESC=C(C)[C@H]1CCc2c([nH]c3c(C(=O)O)cc(F)c(Br)c23)C1
InChIInChI=1S/C16H15BrFNO2/c1-7(2)8-3-4-9-12(5-8)19-15-10(16(20)21)6-11(18)14(17)13(9)15/h6,8,19H,1,3-5H2,2H3,(H,20,21)/t8-/m0/s1
InChIKeyKBNRSRPCRFDTQW-QMMMGPOBSA-N
XLogP4.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The IUPAC name of (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid (CID 135155645) is (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid.
What is the SMILES notation for (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The canonical SMILES for (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is C=C(C)[C@H]1CCc2c([nH]c3c(C(=O)O)cc(F)c(Br)c23)C1.
What is the InChIKey of (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
The InChIKey is KBNRSRPCRFDTQW-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-7(2)8-3-4-9-12(5-8)19-15-10(16(20)21)6-11(18)14(17)13(9)15/h6,8,19H,1,3-5H2,2H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid?
(7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid has a molecular weight of 352.20 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-bromo-3-fluoro-7-prop-1-en-2-yl-6,7,8,9-tetrahydro-5H-carbazole-1-carboxylic acid is sourced from PubChem (CID 135155645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).