7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine

C15H14Cl2N4S — CID 170609809

IUPAC7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine
SMILESCSNC1Cc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C15H14Cl2N4S/c1-22-20-9-4-12-13(8-5-18-19-6-8)10-2-3-11(16)14(17)15(10)21(12)7-9/h2-3,5-6,9,20H,4,7H2,1H3,(H,18,19)
InChIKeyUOTMEMSOAHSLSB-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.13
Rot. Bonds3

About 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine

7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine (PubChem CID 170609809) has the molecular formula C15H14Cl2N4S and a molecular weight of 353.28 g/mol. Its IUPAC name is 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine.

Molecular Properties

Compound Name7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine
PubChem CID170609809
Molecular FormulaC15H14Cl2N4S
Molecular Weight353.28 g/mol
Exact Mass352.03
IUPAC Name7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine
SMILESCSNC1Cc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1
InChIInChI=1S/C15H14Cl2N4S/c1-22-20-9-4-12-13(8-5-18-19-6-8)10-2-3-11(16)14(17)15(10)21(12)7-9/h2-3,5-6,9,20H,4,7H2,1H3,(H,18,19)
InChIKeyUOTMEMSOAHSLSB-UHFFFAOYSA-N
XLogP4.13
TPSA45.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 170426620
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CID 170426767
US20230391786, Example 238
CID 170426799

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine?
The IUPAC name of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine (CID 170609809) is 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine.
What is the SMILES notation for 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine?
The canonical SMILES for 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine is CSNC1Cc2c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c3n2C1.
What is the InChIKey of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine?
The InChIKey is UOTMEMSOAHSLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4S/c1-22-20-9-4-12-13(8-5-18-19-6-8)10-2-3-11(16)14(17)15(10)21(12)7-9/h2-3,5-6,9,20H,4,7H2,1H3,(H,18,19).
What are the key properties of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine?
7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine has a molecular weight of 353.28 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-amine is sourced from PubChem (CID 170609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).