7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide

C21H23N3O4S — CID 59136059

IUPAC7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide
SMILESNc1cc(OCCO)cc2cc(C(=O)NCC(C=O)SCc3ccccc3)[nH]c12
InChIInChI=1S/C21H23N3O4S/c22-18-10-16(28-7-6-25)8-15-9-19(24-20(15)18)21(27)23-11-17(12-26)29-13-14-4-2-1-3-5-14/h1-5,8-10,12,17,24-25H,6-7,11,13,22H2,(H,23,27)
InChIKeyRCKMTOBEWBXEJJ-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.35
Rot. Bonds10

About 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide

7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide (PubChem CID 59136059) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide
PubChem CID59136059
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide
SMILESNc1cc(OCCO)cc2cc(C(=O)NCC(C=O)SCc3ccccc3)[nH]c12
InChIInChI=1S/C21H23N3O4S/c22-18-10-16(28-7-6-25)8-15-9-19(24-20(15)18)21(27)23-11-17(12-26)29-13-14-4-2-1-3-5-14/h1-5,8-10,12,17,24-25H,6-7,11,13,22H2,(H,23,27)
InChIKeyRCKMTOBEWBXEJJ-UHFFFAOYSA-N
XLogP2.35
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-N-[2-benzylsulfanyl-3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-(2-hydroxyethoxy)-6-(2-sulfanylidene-1H-pyridin-3-yl)-1H-indole-2-carboxamide
CID 143660954
N-[3-(4-acetylpiperazin-1-yl)-2-benzylsulfanylpropyl]-5-(3-methylsulfonylpropoxy)-7-(pyridin-2-ylsulfonylamino)-1H-indole-2-carboxamide
CID 67490122
N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
CID 70836204
ethyl 7-amino-5-propoxy-1H-indole-2-carboxylate;methanol
CID 143825662
ethyl 7-amino-5-(methylsulfanylmethoxy)-1H-indole-2-carboxylate
CID 59428733
ethyl 7-amino-5-(3-methylsulfanylpropoxy)-1H-indole-2-carboxylate
CID 59135848
7-amino-N-(4-hydroxybutyl)-1H-indole-2-carboxamide
CID 106840111
2-[2-[7-amino-5-(2-hydroxyethoxy)-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]acetic acid;methane;thiophene-2-thiol;dihydrate
CID 158586168
N-(2-hydroxy-3-phenylpropyl)-1H-indole-2-carboxamide
CID 71921555
N-(2-benzylsulfanylethyl)-1H-indole-2-carboxamide
CID 9470319
7-amino-N-propyl-1H-indole-2-carboxamide
CID 62056831
7-amino-N-(1,3-dihydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 65309948

Frequently Asked Questions

What is the IUPAC name of 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide?
The IUPAC name of 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide (CID 59136059) is 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide is Nc1cc(OCCO)cc2cc(C(=O)NCC(C=O)SCc3ccccc3)[nH]c12.
What is the InChIKey of 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide?
The InChIKey is RCKMTOBEWBXEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c22-18-10-16(28-7-6-25)8-15-9-19(24-20(15)18)21(27)23-11-17(12-26)29-13-14-4-2-1-3-5-14/h1-5,8-10,12,17,24-25H,6-7,11,13,22H2,(H,23,27).
What are the key properties of 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide?
7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.35, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-(2-benzylsulfanyl-3-oxopropyl)-5-(2-hydroxyethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 59136059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).