(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone

C22H23ClF2N2O — CID 143399563

IUPAC(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone
SMILESCCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12
InChIInChI=1S/C22H23ClF2N2O/c1-2-26-11-4-9-22(10-12-26)14-27(19-8-7-15(23)13-16(19)22)21(28)20-17(24)5-3-6-18(20)25/h3,5-8,13H,2,4,9-12,14H2,1H3
InChIKeyYTWDCIADEGINKF-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.02
Rot. Bonds2

About (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone

(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone (PubChem CID 143399563) has the molecular formula C22H23ClF2N2O and a molecular weight of 404.89 g/mol. Its IUPAC name is (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone
PubChem CID143399563
Molecular FormulaC22H23ClF2N2O
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone
SMILESCCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12
InChIInChI=1S/C22H23ClF2N2O/c1-2-26-11-4-9-22(10-12-26)14-27(19-8-7-15(23)13-16(19)22)21(28)20-17(24)5-3-6-18(20)25/h3,5-8,13H,2,4,9-12,14H2,1H3
InChIKeyYTWDCIADEGINKF-UHFFFAOYSA-N
XLogP5.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone (CID 143399563) is (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone is CCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1ccc(Cl)cc12.
What is the InChIKey of (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is YTWDCIADEGINKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O/c1-2-26-11-4-9-22(10-12-26)14-27(19-8-7-15(23)13-16(19)22)21(28)20-17(24)5-3-6-18(20)25/h3,5-8,13H,2,4,9-12,14H2,1H3.
What are the key properties of (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone?
(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 404.89 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 143399563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).