9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C21H23ClN4 — CID 59368118

IUPAC9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1cnc(C)nc1
InChIInChI=1S/C21H23ClN4/c1-14(16-11-23-15(2)24-12-16)13-26-20-5-4-17(22)10-19(20)18-6-8-25(3)9-7-21(18)26/h4-5,10-12H,1,6-9,13H2,2-3H3
InChIKeyGJBUWJQVAROJPQ-UHFFFAOYSA-N
MW366.90 g/mol
LogP4.14
Rot. Bonds3

About 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 59368118) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID59368118
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1cnc(C)nc1
InChIInChI=1S/C21H23ClN4/c1-14(16-11-23-15(2)24-12-16)13-26-20-5-4-17(22)10-19(20)18-6-8-25(3)9-7-21(18)26/h4-5,10-12H,1,6-9,13H2,2-3H3
InChIKeyGJBUWJQVAROJPQ-UHFFFAOYSA-N
XLogP4.14
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 59368118) is 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is C=C(Cn1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1cnc(C)nc1.
What is the InChIKey of 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is GJBUWJQVAROJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-14(16-11-23-15(2)24-12-16)13-26-20-5-4-17(22)10-19(20)18-6-8-25(3)9-7-21(18)26/h4-5,10-12H,1,6-9,13H2,2-3H3.
What are the key properties of 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 366.90 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-3-methyl-6-[2-(2-methylpyrimidin-5-yl)prop-2-enyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 59368118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).