6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole

C17H18N2O5S — CID 110287404

IUPAC6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H18N2O5S/c1-12(2)24-15-5-7-16(8-6-15)25(22,23)18-10-9-13-3-4-14(19(20)21)11-17(13)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyNVSBGZDXQRYEFH-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.13
Rot. Bonds5

About 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole

6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole (PubChem CID 110287404) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole.

Molecular Properties

Compound Name6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
PubChem CID110287404
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole
SMILESCC(C)Oc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C17H18N2O5S/c1-12(2)24-15-5-7-16(8-6-15)25(22,23)18-10-9-13-3-4-14(19(20)21)11-17(13)18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyNVSBGZDXQRYEFH-UHFFFAOYSA-N
XLogP3.13
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethoxyphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 3852643
1-ethylsulfonyl-6-nitro-2,3-dihydroindole
CID 110287378
1-methyl-6-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]-3,4-dihydroquinolin-2-one
CID 110427320
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-2-(4-nitrophenoxy)propanamide
CID 4951255
1-(3-methylphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291985
1-(2-methoxy-5-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 110287385
1-(2,5-dimethoxyphenyl)sulfonyl-7-nitro-3,4-dihydro-2H-quinoline
CID 110291977
4,5-dichloro-2-[4-[(6-nitro-2,3-dihydroindol-1-yl)sulfonyl]phenyl]pyridazin-3-one
CID 31535113
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
1-[2-(4-fluorophenoxy)ethylsulfonyl]-6-nitro-2,3-dihydroindole
CID 110306404
N,N-dimethyl-7-nitro-3,4-dihydro-2H-quinoline-1-sulfonamide
CID 110291960
1-methylsulfonyl-5-nitro-2,3-dihydroindole
CID 2918213

Frequently Asked Questions

What is the IUPAC name of 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole?
The IUPAC name of 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole (CID 110287404) is 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole.
What is the SMILES notation for 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole?
The canonical SMILES for 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole is CC(C)Oc1ccc(S(=O)(=O)N2CCc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole?
The InChIKey is NVSBGZDXQRYEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(2)24-15-5-7-16(8-6-15)25(22,23)18-10-9-13-3-4-14(19(20)21)11-17(13)18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole?
6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole has a molecular weight of 362.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-1-(4-propan-2-yloxyphenyl)sulfonyl-2,3-dihydroindole is sourced from PubChem (CID 110287404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).