2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid

C22H20N2O5S — CID 141493629

IUPAC2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid
SMILESNC(=O)C1c2c(n(Cc3ccccc3)c3cccc(OCC(=O)O)c23)C(=O)CC1S
InChIInChI=1S/C22H20N2O5S/c23-22(28)19-16(30)9-14(25)21-20(19)18-13(7-4-8-15(18)29-11-17(26)27)24(21)10-12-5-2-1-3-6-12/h1-8,16,19,30H,9-11H2,(H2,23,28)(H,26,27)
InChIKeyFNIRHNTWXNQVFO-UHFFFAOYSA-N
MW424.48 g/mol
LogP2.61
Rot. Bonds6

About 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid

2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid (PubChem CID 141493629) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid
PubChem CID141493629
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid
SMILESNC(=O)C1c2c(n(Cc3ccccc3)c3cccc(OCC(=O)O)c23)C(=O)CC1S
InChIInChI=1S/C22H20N2O5S/c23-22(28)19-16(30)9-14(25)21-20(19)18-13(7-4-8-15(18)29-11-17(26)27)24(21)10-12-5-2-1-3-6-12/h1-8,16,19,30H,9-11H2,(H2,23,28)(H,26,27)
InChIKeyFNIRHNTWXNQVFO-UHFFFAOYSA-N
XLogP2.61
TPSA111.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid with MolForge

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Related Compounds

2-[[(1R)-5-benzyl-1-carbamoyl-4-oxo-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
CID 87162725
2-[[(1R)-5-benzyl-1-carbamoyl-3,4-dihydro-1H-thiopyrano[4,3-b]indol-9-yl]oxy]acetic acid
CID 87162813
2-(9-benzyl-5-methylcarbazol-4-yl)oxyacetic acid
CID 143459807
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10226991
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
2-[[10-carbamoyl-5-[(4-iodophenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10279540
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
CID 10181415
2-[3-(2-amino-1,2-dihydroxyethyl)-1-benzyl-2-cyclopropylindol-4-yl]oxyacetic acid
CID 70011102
2-[5-carbamoyl-9-[(3-iodophenyl)methyl]carbazol-4-yl]oxyacetic acid
CID 10207176
2-[[1-carbamoyl-4-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 21074259
2-(9-benzyl-5-carbamoyl-6-sulfanyl-5,6,7,8-tetrahydrocarbazol-4-yl)-2-hydroxyacetic acid
CID 141226827
2-[[2-(9-benzyl-5-carbamoylcarbazol-4-yl)oxyacetyl]amino]acetic acid
CID 10137599

Frequently Asked Questions

What is the IUPAC name of 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid?
The IUPAC name of 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid (CID 141493629) is 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid?
The canonical SMILES for 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid is NC(=O)C1c2c(n(Cc3ccccc3)c3cccc(OCC(=O)O)c23)C(=O)CC1S.
What is the InChIKey of 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid?
The InChIKey is FNIRHNTWXNQVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c23-22(28)19-16(30)9-14(25)21-20(19)18-13(7-4-8-15(18)29-11-17(26)27)24(21)10-12-5-2-1-3-6-12/h1-8,16,19,30H,9-11H2,(H2,23,28)(H,26,27).
What are the key properties of 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid?
2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid has a molecular weight of 424.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-benzyl-5-carbamoyl-8-oxo-6-sulfanyl-6,7-dihydro-5H-carbazol-4-yl)oxy]acetic acid is sourced from PubChem (CID 141493629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).