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

C15H14Cl2N4S — CID 170609847

IUPAC7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine
SMILESCSNC1CCn2c1c(-c1cn[nH]c1)c1ccc(Cl)c(Cl)c12
InChIInChI=1S/C15H14Cl2N4S/c1-22-20-11-4-5-21-14-9(2-3-10(16)13(14)17)12(15(11)21)8-6-18-19-7-8/h2-3,6-7,11,20H,4-5H2,1H3,(H,18,19)
InChIKeyVCVYLEVQLAMMKF-UHFFFAOYSA-N
MW353.28 g/mol
LogP4.65
Rot. Bonds3

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

7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine (PubChem CID 170609847) 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-3-amine.

Molecular Properties

Compound Name7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine
PubChem CID170609847
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-3-amine
SMILESCSNC1CCn2c1c(-c1cn[nH]c1)c1ccc(Cl)c(Cl)c12
InChIInChI=1S/C15H14Cl2N4S/c1-22-20-11-4-5-21-14-9(2-3-10(16)13(14)17)12(15(11)21)8-6-18-19-7-8/h2-3,6-7,11,20H,4-5H2,1H3,(H,18,19)
InChIKeyVCVYLEVQLAMMKF-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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 170426818
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CID 170426540
US20230391786, Example 12
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US20230391786, Example 119
CID 170426620
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US20230391786, Example 8
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-3-amine?
The IUPAC name of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine (CID 170609847) is 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-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-3-amine?
The canonical SMILES for 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine is CSNC1CCn2c1c(-c1cn[nH]c1)c1ccc(Cl)c(Cl)c12.
What is the InChIKey of 7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine?
The InChIKey is VCVYLEVQLAMMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N4S/c1-22-20-11-4-5-21-14-9(2-3-10(16)13(14)17)12(15(11)21)8-6-18-19-7-8/h2-3,6-7,11,20H,4-5H2,1H3,(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-3-amine?
7,8-dichloro-N-methylsulfanyl-4-(1H-pyrazol-4-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-amine has a molecular weight of 353.28 g/mol, XLogP of 4.65, 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-3-amine is sourced from PubChem (CID 170609847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).