(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone

C26H21F2NO2 — CID 165164704

IUPAC(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone
SMILESCN1c2ccc(C(=O)c3ccccc3)cc2C(C)(C)C12C=Cc1cc(F)c(F)cc1O2
InChIInChI=1S/C26H21F2NO2/c1-25(2)19-13-18(24(30)16-7-5-4-6-8-16)9-10-22(19)29(3)26(25)12-11-17-14-20(27)21(28)15-23(17)31-26/h4-15H,1-3H3
InChIKeyPDAPXQLBVLQJJG-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.73
Rot. Bonds2

About (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone

(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone (PubChem CID 165164704) has the molecular formula C26H21F2NO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone.

Molecular Properties

Compound Name(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone
PubChem CID165164704
Molecular FormulaC26H21F2NO2
Molecular Weight417.46 g/mol
Exact Mass417.15
IUPAC Name(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone
SMILESCN1c2ccc(C(=O)c3ccccc3)cc2C(C)(C)C12C=Cc1cc(F)c(F)cc1O2
InChIInChI=1S/C26H21F2NO2/c1-25(2)19-13-18(24(30)16-7-5-4-6-8-16)9-10-22(19)29(3)26(25)12-11-17-14-20(27)21(28)15-23(17)31-26/h4-15H,1-3H3
InChIKeyPDAPXQLBVLQJJG-UHFFFAOYSA-N
XLogP5.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone?
The IUPAC name of (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone (CID 165164704) is (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone.
What is the SMILES notation for (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone?
The canonical SMILES for (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone is CN1c2ccc(C(=O)c3ccccc3)cc2C(C)(C)C12C=Cc1cc(F)c(F)cc1O2.
What is the InChIKey of (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone?
The InChIKey is PDAPXQLBVLQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO2/c1-25(2)19-13-18(24(30)16-7-5-4-6-8-16)9-10-22(19)29(3)26(25)12-11-17-14-20(27)21(28)15-23(17)31-26/h4-15H,1-3H3.
What are the key properties of (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone?
(6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone has a molecular weight of 417.46 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoro-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl)-phenylmethanone is sourced from PubChem (CID 165164704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).