2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole

C16H16Cl2N2S — CID 159379204

IUPAC2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole
SMILESCSc1c(C)[nH]c2c(Cl)cccc12.Nc1ccccc1Cl
InChIInChI=1S/C10H10ClNS.C6H6ClN/c1-6-10(13-2)7-4-3-5-8(11)9(7)12-6;7-5-3-1-2-4-6(5)8/h3-5,12H,1-2H3;1-4H,8H2
InChIKeyLKROWARTCLARPL-UHFFFAOYSA-N
MW339.29 g/mol
LogP5.77
Rot. Bonds1

About 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole

2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole (PubChem CID 159379204) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole.

Molecular Properties

Compound Name2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole
PubChem CID159379204
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole
SMILESCSc1c(C)[nH]c2c(Cl)cccc12.Nc1ccccc1Cl
InChIInChI=1S/C10H10ClNS.C6H6ClN/c1-6-10(13-2)7-4-3-5-8(11)9(7)12-6;7-5-3-1-2-4-6(5)8/h3-5,12H,1-2H3;1-4H,8H2
InChIKeyLKROWARTCLARPL-UHFFFAOYSA-N
XLogP5.77
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.29
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-3-methylsulfanyl-1H-indol-2-ol
CID 141283816
7-chloro-3-iodo-2-methyl-1H-indole
CID 130049382
8-chloro-3-(4-chlorophenyl)sulfanyl-2-methyl-1H-quinolin-4-one
CID 141173282
lithium;2-chloroaniline;hydride
CID 175102448
3-(7-chloro-3-methyl-1H-indol-2-yl)-2-methylpropan-1-amine
CID 83868277
2-methylsulfanylbenzene-1,3-diamine;dihydrochloride
CID 19708062
1,4-dichloro-2,3-bis(methylsulfanyl)naphthalene
CID 155647803
7-chloro-2-methyl-3-piperazin-1-yl-1H-indole
CID 82279937
7-chloro-2-methyl-N-propyl-1H-indole-3-carboxamide
CID 65335287
3-(2-aminophenyl)-2-methylsulfanylaniline
CID 68788842
3-chloro-2-methoxyaniline;hydrochloride
CID 17233805
N-chloroaniline;2-chloroaniline
CID 158101021

Frequently Asked Questions

What is the IUPAC name of 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole?
The IUPAC name of 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole (CID 159379204) is 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole.
What is the SMILES notation for 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole?
The canonical SMILES for 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole is CSc1c(C)[nH]c2c(Cl)cccc12.Nc1ccccc1Cl.
What is the InChIKey of 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole?
The InChIKey is LKROWARTCLARPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNS.C6H6ClN/c1-6-10(13-2)7-4-3-5-8(11)9(7)12-6;7-5-3-1-2-4-6(5)8/h3-5,12H,1-2H3;1-4H,8H2.
What are the key properties of 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole?
2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole has a molecular weight of 339.29 g/mol, XLogP of 5.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroaniline;7-chloro-2-methyl-3-methylsulfanyl-1H-indole is sourced from PubChem (CID 159379204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).