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

C22H21ClF2N2 — CID 68561402

IUPAC9-chloro-6-[(Z)-2-(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C22H21ClF2N2/c1-14(15-3-5-19(24)20(25)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13-
InChIKeyJPTMIPPRYOVUSG-YPKPFQOOSA-N
MW386.87 g/mol
LogP5.62
Rot. Bonds2

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

9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 68561402) has the molecular formula C22H21ClF2N2 and a molecular weight of 386.87 g/mol. Its IUPAC name is 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

Compound Name9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole
PubChem CID68561402
Molecular FormulaC22H21ClF2N2
Molecular Weight386.87 g/mol
Exact Mass386.14
IUPAC Name9-chloro-6-[(Z)-2-(3,4-difluorophenyl)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)c(F)c1
InChIInChI=1S/C22H21ClF2N2/c1-14(15-3-5-19(24)20(25)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13-
InChIKeyJPTMIPPRYOVUSG-YPKPFQOOSA-N
XLogP5.62
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.87
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The IUPAC name of 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 68561402) is 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole.
What is the SMILES notation for 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The canonical SMILES for 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)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)c(F)c1.
What is the InChIKey of 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
The InChIKey is JPTMIPPRYOVUSG-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H21ClF2N2/c1-14(15-3-5-19(24)20(25)11-15)13-27-21-6-4-16(23)12-18(21)17-7-9-26(2)10-8-22(17)27/h3-6,11-13H,7-10H2,1-2H3/b14-13-.
What are the key properties of 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole?
9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 386.87 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[(Z)-2-(3,4-difluorophenyl)prop-1-enyl]-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 68561402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).