9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

C20H17ClNO3P — CID 138717980

IUPAC9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)C1CCc2c(c3cc(P)ccc3n2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClNO3P/c21-13-4-1-11(2-5-13)19(23)22-17-7-3-12(20(24)25)9-15(17)16-10-14(26)6-8-18(16)22/h1-2,4-6,8,10,12H,3,7,9,26H2,(H,24,25)
InChIKeyHSHIQISMTYVCBR-UHFFFAOYSA-N
MW385.79 g/mol
LogP3.67
Rot. Bonds2

About 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid

9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 138717980) has the molecular formula C20H17ClNO3P and a molecular weight of 385.79 g/mol. Its IUPAC name is 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
PubChem CID138717980
Molecular FormulaC20H17ClNO3P
Molecular Weight385.79 g/mol
Exact Mass385.06
IUPAC Name9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
SMILESO=C(O)C1CCc2c(c3cc(P)ccc3n2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H17ClNO3P/c21-13-4-1-11(2-5-13)19(23)22-17-7-3-12(20(24)25)9-15(17)16-10-14(26)6-8-18(16)22/h1-2,4-6,8,10,12H,3,7,9,26H2,(H,24,25)
InChIKeyHSHIQISMTYVCBR-UHFFFAOYSA-N
XLogP3.67
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid (CID 138717980) is 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is O=C(O)C1CCc2c(c3cc(P)ccc3n2C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is HSHIQISMTYVCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClNO3P/c21-13-4-1-11(2-5-13)19(23)22-17-7-3-12(20(24)25)9-15(17)16-10-14(26)6-8-18(16)22/h1-2,4-6,8,10,12H,3,7,9,26H2,(H,24,25).
What are the key properties of 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid?
9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 385.79 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorobenzoyl)-6-phosphanyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 138717980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).