N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide

C21H20N4O2S2 — CID 74762823

IUPACN-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)NCC2Cc3ccccc3N2C(N)=O)c2cccnc12
InChIInChI=1S/C21H20N4O2S2/c1-28-29-18-9-8-16(15-6-4-10-23-19(15)18)20(26)24-12-14-11-13-5-2-3-7-17(13)25(14)21(22)27/h2-10,14H,11-12H2,1H3,(H2,22,27)(H,24,26)
InChIKeyUXPNNRWBGPIUJG-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.84
Rot. Bonds5

About N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide

N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide (PubChem CID 74762823) has the molecular formula C21H20N4O2S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide
PubChem CID74762823
Molecular FormulaC21H20N4O2S2
Molecular Weight424.55 g/mol
Exact Mass424.10
IUPAC NameN-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide
SMILESCSSc1ccc(C(=O)NCC2Cc3ccccc3N2C(N)=O)c2cccnc12
InChIInChI=1S/C21H20N4O2S2/c1-28-29-18-9-8-16(15-6-4-10-23-19(15)18)20(26)24-12-14-11-13-5-2-3-7-17(13)25(14)21(22)27/h2-10,14H,11-12H2,1H3,(H2,22,27)(H,24,26)
InChIKeyUXPNNRWBGPIUJG-UHFFFAOYSA-N
XLogP3.84
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-amino-1-oxopropan-2-yl]-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112826
N-(oxolan-2-ylmethyl)-8-[[5-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 90145831
N-(1-benzothiophen-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762753
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[5-[(5-acetamido-6-amino-6-oxohexyl)carbamoyl]quinolin-8-yl]disulfanyl]quinoline-5-carboxamide
CID 144616698
8-methylsulfanyl-N-(oxolan-2-ylmethyl)quinoline-5-carboxamide
CID 90112695
N-(1-methoxy-3-methylbutan-2-yl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 90112316
N-(1H-indazol-5-ylmethyl)-8-(methyldisulfanyl)quinoline-5-carboxamide
CID 74762755
8-(methyldisulfanyl)-N-[2-(2-propan-2-ylphenyl)ethyl]quinoline-4-carboxamide
CID 74762751
N-[[8-[[5-[(2,3-dihydro-1-benzofuran-2-carbonylamino)methyl]quinolin-8-yl]disulfanyl]quinolin-5-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 90112607
N-[[4-oxo-1-(2-phenylbenzoyl)pyrrolidin-2-yl]methyl]quinoline-8-carboxamide
CID 78156933
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
CID 90112937
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-methylsulfanylpyridine-3-carboxamide
CID 90635386

Frequently Asked Questions

What is the IUPAC name of N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The IUPAC name of N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide (CID 74762823) is N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide.
What is the SMILES notation for N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The canonical SMILES for N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide is CSSc1ccc(C(=O)NCC2Cc3ccccc3N2C(N)=O)c2cccnc12.
What is the InChIKey of N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
The InChIKey is UXPNNRWBGPIUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S2/c1-28-29-18-9-8-16(15-6-4-10-23-19(15)18)20(26)24-12-14-11-13-5-2-3-7-17(13)25(14)21(22)27/h2-10,14H,11-12H2,1H3,(H2,22,27)(H,24,26).
What are the key properties of N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide?
N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide has a molecular weight of 424.55 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-carbamoyl-2,3-dihydroindol-2-yl)methyl]-8-(methyldisulfanyl)quinoline-5-carboxamide is sourced from PubChem (CID 74762823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).