(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene

C27H34F2N2O2 — CID 143074214

IUPAC(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene
SMILESC=C.CCCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1c(C)cc(OC)cc12
InChIInChI=1S/C25H30F2N2O2.C2H4/c1-4-11-28-12-6-9-25(10-13-28)16-29(23-17(2)14-18(31-3)15-19(23)25)24(30)22-20(26)7-5-8-21(22)27;1-2/h5,7-8,14-15H,4,6,9-13,16H2,1-3H3;1-2H2
InChIKeyAQIDWTOGMSYCDM-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.88
Rot. Bonds4

About (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene

(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene (PubChem CID 143074214) has the molecular formula C27H34F2N2O2 and a molecular weight of 456.58 g/mol. Its IUPAC name is (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene.

Molecular Properties

Compound Name(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene
PubChem CID143074214
Molecular FormulaC27H34F2N2O2
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Name(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene
SMILESC=C.CCCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1c(C)cc(OC)cc12
InChIInChI=1S/C25H30F2N2O2.C2H4/c1-4-11-28-12-6-9-25(10-13-28)16-29(23-17(2)14-18(31-3)15-19(23)25)24(30)22-20(26)7-5-8-21(22)27;1-2/h5,7-8,14-15H,4,6,9-13,16H2,1-3H3;1-2H2
InChIKeyAQIDWTOGMSYCDM-UHFFFAOYSA-N
XLogP5.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1'-ethylspiro[2H-indole-3,4'-azepane]-1-yl)-(2,6-difluorophenyl)methanone
CID 143399563
cyclobutane;(2,6-difluorophenyl)-(1'-ethyl-6-methylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 143399412
ethyl 2-[5-chloro-1-(2,6-difluorobenzoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]acetate
CID 59003951
(5-chloro-1'-hex-5-enylspiro[2H-indole-3,4'-piperidine]-1-yl)-(2,6-difluorophenyl)methanone
CID 59003988
[1'-(cyclobutylmethyl)-6-methylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2,6-difluorophenyl)methanone
CID 59003989
(4-fluorophenyl)-(5-methoxy-1'-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1-yl)methanone
CID 23826544
(2,6-difluorophenyl)-[1'-(2,2,3,3,3-pentafluoropropyl)-5-propan-2-ylspiro[2H-indole-3,4'-piperidine]-1-yl]methanone
CID 15983292
1'-(cyclopropylmethyl)-5-fluoro-N-(3-methoxyphenyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 59004167
2-fluoro-4-methoxy-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 113219291
ethyl 4-[(1-acetyl-7-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
CID 59433653
[1'-(cyclopropylmethyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methoxyphenyl)methanone
CID 11246409
[1'-(cyclopropylmethyl)-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(4-methylphenyl)methanone
CID 23933633

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene?
The IUPAC name of (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene (CID 143074214) is (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene.
What is the SMILES notation for (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene?
The canonical SMILES for (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene is C=C.CCCN1CCCC2(CC1)CN(C(=O)c1c(F)cccc1F)c1c(C)cc(OC)cc12.
What is the InChIKey of (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene?
The InChIKey is AQIDWTOGMSYCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N2O2.C2H4/c1-4-11-28-12-6-9-25(10-13-28)16-29(23-17(2)14-18(31-3)15-19(23)25)24(30)22-20(26)7-5-8-21(22)27;1-2/h5,7-8,14-15H,4,6,9-13,16H2,1-3H3;1-2H2.
What are the key properties of (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene?
(2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene has a molecular weight of 456.58 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-(5-methoxy-7-methyl-1'-propylspiro[2H-indole-3,4'-azepane]-1-yl)methanone;ethene is sourced from PubChem (CID 143074214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).