2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid

C19H22N2O4S — CID 120526516

IUPAC2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCC1Cc2ccccc2N1Cc1ccoc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C19H22N2O4S/c1-13-10-14-4-2-3-5-16(14)21(13)11-15-6-8-25-18(15)19(24)20-7-9-26-12-17(22)23/h2-6,8,13H,7,9-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyQDFJECHFIYUSCU-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.78
Rot. Bonds8

About 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid

2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid (PubChem CID 120526516) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
PubChem CID120526516
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid
SMILESCC1Cc2ccccc2N1Cc1ccoc1C(=O)NCCSCC(=O)O
InChIInChI=1S/C19H22N2O4S/c1-13-10-14-4-2-3-5-16(14)21(13)11-15-6-8-25-18(15)19(24)20-7-9-26-12-17(22)23/h2-6,8,13H,7,9-12H2,1H3,(H,20,24)(H,22,23)
InChIKeyQDFJECHFIYUSCU-UHFFFAOYSA-N
XLogP2.78
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid (CID 120526516) is 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid is CC1Cc2ccccc2N1Cc1ccoc1C(=O)NCCSCC(=O)O.
What is the InChIKey of 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is QDFJECHFIYUSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-13-10-14-4-2-3-5-16(14)21(13)11-15-6-8-25-18(15)19(24)20-7-9-26-12-17(22)23/h2-6,8,13H,7,9-12H2,1H3,(H,20,24)(H,22,23).
What are the key properties of 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(2-methyl-2,3-dihydroindol-1-yl)methyl]furan-2-carbonyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).