2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole

C15H11ClN2O3S — CID 975456

IUPAC2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole
SMILESCOc1ccc2c([N+](=O)[O-])c(Sc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C15H11ClN2O3S/c1-21-10-4-7-12-13(8-10)17-15(14(12)18(19)20)22-11-5-2-9(16)3-6-11/h2-8,17H,1H3
InChIKeyQKBGPKPHAXCKNV-UHFFFAOYSA-N
MW334.78 g/mol
LogP4.89
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole

2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole (PubChem CID 975456) has the molecular formula C15H11ClN2O3S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole
PubChem CID975456
Molecular FormulaC15H11ClN2O3S
Molecular Weight334.78 g/mol
Exact Mass334.02
IUPAC Name2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole
SMILESCOc1ccc2c([N+](=O)[O-])c(Sc3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C15H11ClN2O3S/c1-21-10-4-7-12-13(8-10)17-15(14(12)18(19)20)22-11-5-2-9(16)3-6-11/h2-8,17H,1H3
InChIKeyQKBGPKPHAXCKNV-UHFFFAOYSA-N
XLogP4.89
TPSA68.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
2-(4-chlorophenyl)sulfanyl-3-(4-methoxyphenyl)sulfanyl-1H-indole
CID 10596987
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)-5-nitroaniline
CID 5235781
3-(4-chlorophenyl)sulfanyl-7-methoxychromen-4-one
CID 154715181
1-(4-chlorophenyl)sulfanyl-2-methoxy-4-nitrobenzene
CID 91876614
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
7-methoxy-1H-quinazoline-2,4-dione
CID 19604241
4-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
CID 91878897
3-chloro-6-methoxy-2-propan-2-yl-1H-indole
CID 166668036

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole (CID 975456) is 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole is COc1ccc2c([N+](=O)[O-])c(Sc3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole?
The InChIKey is QKBGPKPHAXCKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3S/c1-21-10-4-7-12-13(8-10)17-15(14(12)18(19)20)22-11-5-2-9(16)3-6-11/h2-8,17H,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole?
2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole has a molecular weight of 334.78 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-6-methoxy-3-nitro-1H-indole is sourced from PubChem (CID 975456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).