N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide

C21H25N3O4S — CID 89063257

IUPACN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide
SMILESCOC(OC)C(CNC(=O)C1Cc2cccc(N=O)c2N1)SCc1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-27-21(28-2)18(29-13-14-7-4-3-5-8-14)12-22-20(25)17-11-15-9-6-10-16(24-26)19(15)23-17/h3-10,17-18,21,23H,11-13H2,1-2H3,(H,22,25)
InChIKeyITRHARLNHNNIMU-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.46
Rot. Bonds10

About N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide (PubChem CID 89063257) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide
PubChem CID89063257
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide
SMILESCOC(OC)C(CNC(=O)C1Cc2cccc(N=O)c2N1)SCc1ccccc1
InChIInChI=1S/C21H25N3O4S/c1-27-21(28-2)18(29-13-14-7-4-3-5-8-14)12-22-20(25)17-11-15-9-6-10-16(24-26)19(15)23-17/h3-10,17-18,21,23H,11-13H2,1-2H3,(H,22,25)
InChIKeyITRHARLNHNNIMU-UHFFFAOYSA-N
XLogP3.46
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-5-(2-methoxyethoxy)-7-[methyl(pyridin-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
CID 89063213
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394481
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
N-(2-benzylsulfanyl-3-morpholin-4-ylpropyl)-7-[methyl(thiophen-2-ylsulfonyl)amino]-2,3-dihydro-1H-indole-2-carboxamide
CID 70860785
N-[3-(dimethylamino)-2-phenylpropyl]-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394841
3-(2,3-dihydro-1H-indole-2-carbonylamino)-2-methylpropanoic acid
CID 54462725
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]-2-hydroxypropanoate
CID 107222792
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
(3R)-N-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124610090
(2S)-N-(2,3-dimethylbutyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 64599096
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-2,3-dihydro-1H-indole-2-carboxamide
CID 146394864

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide (CID 89063257) is N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide is COC(OC)C(CNC(=O)C1Cc2cccc(N=O)c2N1)SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide?
The InChIKey is ITRHARLNHNNIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-27-21(28-2)18(29-13-14-7-4-3-5-8-14)12-22-20(25)17-11-15-9-6-10-16(24-26)19(15)23-17/h3-10,17-18,21,23H,11-13H2,1-2H3,(H,22,25).
What are the key properties of N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide?
N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-7-nitroso-2,3-dihydro-1H-indole-2-carboxamide is sourced from PubChem (CID 89063257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).