1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

C26H34N4O4S — CID 143824862

IUPAC1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESCN(CCCCNC(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)SN
InChIInChI=1S/C26H34N4O4S/c1-29(35-27)13-6-5-12-28-23(31)16-30-22-15-19(26(32)33)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-34-17-20/h9-11,14-15,17-18H,2-8,12-13,16,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyVEFJDDLVJDBBJM-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.00
Rot. Bonds11

About 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid

1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (PubChem CID 143824862) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
PubChem CID143824862
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
SMILESCN(CCCCNC(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)SN
InChIInChI=1S/C26H34N4O4S/c1-29(35-27)13-6-5-12-28-23(31)16-30-22-15-19(26(32)33)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-34-17-20/h9-11,14-15,17-18H,2-8,12-13,16,27H2,1H3,(H,28,31)(H,32,33)
InChIKeyVEFJDDLVJDBBJM-UHFFFAOYSA-N
XLogP5.00
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(2-amino-2-oxoethyl)-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232957
3-cyclohexyl-2-(furan-3-yl)-1-[2-[methyl(propyl)amino]-2-oxoethyl]indole-6-carboxylic acid
CID 46233036
3-cyclohexyl-2-(furan-3-yl)-1-(2-hydroxyethyl)indole-6-carboxylic acid
CID 46232833
1-benzyl-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid
CID 46232750
3-cyclohexyl-2-(furan-3-yl)-1-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 46232504
methyl 3-cyclohexyl-2-(4-methoxyphenyl)-1-[2-[4-[methyl(sulfamoyl)amino]butylamino]-2-oxoethyl]indole-6-carboxylate
CID 59549051
3-cyclohexyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylindole-6-carboxylic acid
CID 58923486
methyl 3-cyclohexyl-1-ethyl-2-(furan-3-yl)indole-6-carboxylate
CID 58866261
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carbonyl chloride;3-cyclohexyl-2-(furan-3-yl)-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxylic acid
CID 158147564
3-cyclohexyl-2-(furan-3-yl)-N-methylsulfonyl-1-(2-morpholin-4-yl-2-oxoethyl)indole-6-carboxamide
CID 10075164
2-[4-[[2-[[2-[6-carboxy-3-cyclohexyl-2-(furan-3-yl)indol-1-yl]acetyl]amino]-2-methylpropanoyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
CID 10258757
3-cyclohexyl-1-[2-(ethenylamino)-2-oxoethyl]-2-phenylindole-6-carboxylic acid
CID 11211801

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The IUPAC name of 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid (CID 143824862) is 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The canonical SMILES for 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is CN(CCCCNC(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21)SN.
What is the InChIKey of 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
The InChIKey is VEFJDDLVJDBBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-29(35-27)13-6-5-12-28-23(31)16-30-22-15-19(26(32)33)9-10-21(22)24(18-7-3-2-4-8-18)25(30)20-11-14-34-17-20/h9-11,14-15,17-18H,2-8,12-13,16,27H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid?
1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid has a molecular weight of 498.65 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[aminosulfanyl(methyl)amino]butylamino]-2-oxoethyl]-3-cyclohexyl-2-(furan-3-yl)indole-6-carboxylic acid is sourced from PubChem (CID 143824862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).