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

C22H22ClFN2 — CID 45375941

IUPAC9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2/c1-15(16-3-6-18(24)7-4-16)14-26-21-8-5-17(23)13-20(21)19-9-11-25(2)12-10-22(19)26/h3-8,13-14H,9-12H2,1-2H3/b15-14+
InChIKeyRYEMWIUZWMWHKV-CCEZHUSRSA-N
MW368.88 g/mol
LogP5.48
Rot. Bonds2

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

9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 45375941) has the molecular formula C22H22ClFN2 and a molecular weight of 368.88 g/mol. Its IUPAC name is 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID45375941
Molecular FormulaC22H22ClFN2
Molecular Weight368.88 g/mol
Exact Mass368.15
IUPAC Name9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
SMILESC/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)cc1
InChIInChI=1S/C22H22ClFN2/c1-15(16-3-6-18(24)7-4-16)14-26-21-8-5-17(23)13-20(21)19-9-11-25(2)12-10-22(19)26/h3-8,13-14H,9-12H2,1-2H3/b15-14+
InChIKeyRYEMWIUZWMWHKV-CCEZHUSRSA-N
XLogP5.48
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.88
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 45375941) is 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is C/C(=C\n1c2c(c3cc(Cl)ccc31)CCN(C)CC2)c1ccc(F)cc1.
What is the InChIKey of 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is RYEMWIUZWMWHKV-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H22ClFN2/c1-15(16-3-6-18(24)7-4-16)14-26-21-8-5-17(23)13-20(21)19-9-11-25(2)12-10-22(19)26/h3-8,13-14H,9-12H2,1-2H3/b15-14+.
What are the key properties of 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 368.88 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[(E)-2-(4-fluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 45375941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).