4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one

C38H37ClN8O10S2 — CID 159930802

IUPAC4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]c2ccccc12)C(C)=O.CNC(Cc1c[nH]c2ccccc12)C(C)=O.O=[N+]([O-])c1ccc(SCl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O5S.C13H16N2O.C6H3ClN2O4S/c1-11(24)16(20-2)10-14-13-5-3-4-6-15(13)21-19(14)29-18-8-7-12(22(25)26)9-17(18)23(27)28;1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12;7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h3-9,16,20-21H,10H2,1-2H3;3-6,8,13-15H,7H2,1-2H3;1-3H
InChIKeyNZPOALWPXYTPGY-UHFFFAOYSA-N
MW865.35 g/mol
LogP8.49
Rot. Bonds15

About 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one

4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one (PubChem CID 159930802) has the molecular formula C38H37ClN8O10S2 and a molecular weight of 865.35 g/mol. Its IUPAC name is 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one
PubChem CID159930802
Molecular FormulaC38H37ClN8O10S2
Molecular Weight865.35 g/mol
Exact Mass864.18
IUPAC Name4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one
SMILESCNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]c2ccccc12)C(C)=O.CNC(Cc1c[nH]c2ccccc12)C(C)=O.O=[N+]([O-])c1ccc(SCl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18N4O5S.C13H16N2O.C6H3ClN2O4S/c1-11(24)16(20-2)10-14-13-5-3-4-6-15(13)21-19(14)29-18-8-7-12(22(25)26)9-17(18)23(27)28;1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12;7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h3-9,16,20-21H,10H2,1-2H3;3-6,8,13-15H,7H2,1-2H3;1-3H
InChIKeyNZPOALWPXYTPGY-UHFFFAOYSA-N
XLogP8.49
TPSA262.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.35
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one 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

2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoic acid;hydrate
CID 45049886
(E)-N-(2,4-dinitrophenoxy)-4-(1H-indol-3-yl)-3-methylbutan-2-imine
CID 15473987
butyl (2R)-2-(2,4-dinitroanilino)-3-(1H-indol-3-yl)propanoate
CID 6427020
methyl 3-(1H-indol-3-yl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 78779969
methyl 2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 582634
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
(2R)-2-[(4,6-dinitro-2-pyridinyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 102373747
ethyl (2Z)-2-(2,4-dinitrophenoxy)imino-4-(1H-indol-3-yl)butanoate
CID 135087037
sodium;2-acetamido-3-(1H-indol-3-yl)propanoate;tetrahydrate
CID 172794214
3-(1H-indol-3-yl)-2-methyl-N-[1-(4-nitrophenyl)ethyl]propanamide
CID 70159952

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one?
The IUPAC name of 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one (CID 159930802) is 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one.
What is the SMILES notation for 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one?
The canonical SMILES for 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one is CNC(Cc1c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[nH]c2ccccc12)C(C)=O.CNC(Cc1c[nH]c2ccccc12)C(C)=O.O=[N+]([O-])c1ccc(SCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one?
The InChIKey is NZPOALWPXYTPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S.C13H16N2O.C6H3ClN2O4S/c1-11(24)16(20-2)10-14-13-5-3-4-6-15(13)21-19(14)29-18-8-7-12(22(25)26)9-17(18)23(27)28;1-9(16)13(14-2)7-10-8-15-12-6-4-3-5-11(10)12;7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h3-9,16,20-21H,10H2,1-2H3;3-6,8,13-15H,7H2,1-2H3;1-3H.
What are the key properties of 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one?
4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one has a molecular weight of 865.35 g/mol, XLogP of 8.49, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dinitrophenyl)sulfanyl-1H-indol-3-yl]-3-(methylamino)butan-2-one;(2,4-dinitrophenyl) thiohypochlorite;4-(1H-indol-3-yl)-3-(methylamino)butan-2-one is sourced from PubChem (CID 159930802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).