N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine

C22H20ClN3S — CID 143423117

IUPACN-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine
SMILESCN1CCc2c([nH]c3ccc(NSc4ccc5ccc(Cl)cc5c4)cc23)C1
InChIInChI=1S/C22H20ClN3S/c1-26-9-8-19-20-12-17(5-7-21(20)24-22(19)13-26)25-27-18-6-3-14-2-4-16(23)10-15(14)11-18/h2-7,10-12,24-25H,8-9,13H2,1H3
InChIKeyDZIPZZZRPGQOBR-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.08
Rot. Bonds3

About N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine

N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine (PubChem CID 143423117) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine.

Molecular Properties

Compound NameN-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine
PubChem CID143423117
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC NameN-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine
SMILESCN1CCc2c([nH]c3ccc(NSc4ccc5ccc(Cl)cc5c4)cc23)C1
InChIInChI=1S/C22H20ClN3S/c1-26-9-8-19-20-12-17(5-7-21(20)24-22(19)13-26)25-27-18-6-3-14-2-4-16(23)10-15(14)11-18/h2-7,10-12,24-25H,8-9,13H2,1H3
InChIKeyDZIPZZZRPGQOBR-UHFFFAOYSA-N
XLogP6.08
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine?
The IUPAC name of N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine (CID 143423117) is N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine.
What is the SMILES notation for N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine?
The canonical SMILES for N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine is CN1CCc2c([nH]c3ccc(NSc4ccc5ccc(Cl)cc5c4)cc23)C1.
What is the InChIKey of N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine?
The InChIKey is DZIPZZZRPGQOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c1-26-9-8-19-20-12-17(5-7-21(20)24-22(19)13-26)25-27-18-6-3-14-2-4-16(23)10-15(14)11-18/h2-7,10-12,24-25H,8-9,13H2,1H3.
What are the key properties of N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine?
N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine has a molecular weight of 393.94 g/mol, XLogP of 6.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloronaphthalen-2-yl)sulfanyl-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-amine is sourced from PubChem (CID 143423117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).