8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C28H22N2O4S — CID 22784791

IUPAC8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SCC(=O)N4CCc5ccccc54)cc3)c12
InChIInChI=1S/C28H22N2O4S/c31-25(30-16-15-18-5-1-2-10-24(18)30)17-35-21-13-11-20(12-14-21)29-27(32)22-8-3-6-19-7-4-9-23(26(19)22)28(33)34/h1-14H,15-17H2,(H,29,32)(H,33,34)
InChIKeyDYUNDFXENLMCOQ-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.47
Rot. Bonds6

About 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 22784791) has the molecular formula C28H22N2O4S and a molecular weight of 482.56 g/mol. Its IUPAC name is 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
PubChem CID22784791
Molecular FormulaC28H22N2O4S
Molecular Weight482.56 g/mol
Exact Mass482.13
IUPAC Name8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Nc3ccc(SCC(=O)N4CCc5ccccc54)cc3)c12
InChIInChI=1S/C28H22N2O4S/c31-25(30-16-15-18-5-1-2-10-24(18)30)17-35-21-13-11-20(12-14-21)29-27(32)22-8-3-6-19-7-4-9-23(26(19)22)28(33)34/h1-14H,15-17H2,(H,29,32)(H,33,34)
InChIKeyDYUNDFXENLMCOQ-UHFFFAOYSA-N
XLogP5.47
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid with MolForge

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Related Compounds

N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22777398
N-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19631179
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-[4-(dimethylamino)phenyl]benzamide
CID 78776545
8-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786556
(Z)-4-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-2-methyl-4-oxobut-2-enoic acid
CID 19059406
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 738382
8-[[4-[2-(4-bromophenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22784757
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
8-[[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22785159
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193266
N-[(Z)-1-(3-bromophenyl)-3-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22193483
(E)-4-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784782

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 22784791) is 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Nc3ccc(SCC(=O)N4CCc5ccccc54)cc3)c12.
What is the InChIKey of 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
The InChIKey is DYUNDFXENLMCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4S/c31-25(30-16-15-18-5-1-2-10-24(18)30)17-35-21-13-11-20(12-14-21)29-27(32)22-8-3-6-19-7-4-9-23(26(19)22)28(33)34/h1-14H,15-17H2,(H,29,32)(H,33,34).
What are the key properties of 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?
8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 482.56 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 22784791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).