(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone

C32H27NO2 — CID 165164633

IUPAC(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone
SMILESCC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C32H27NO2/c1-31(2)27-15-9-10-16-28(27)33(22-23-11-5-3-6-12-23)32(31)20-19-25-21-26(17-18-29(25)35-32)30(34)24-13-7-4-8-14-24/h3-21H,22H2,1-2H3
InChIKeyRPDMDGHPHKSDND-UHFFFAOYSA-N
MW457.57 g/mol
LogP7.02
Rot. Bonds4

About (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone

(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone (PubChem CID 165164633) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone.

Molecular Properties

Compound Name(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone
PubChem CID165164633
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone
SMILESCC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2
InChIInChI=1S/C32H27NO2/c1-31(2)27-15-9-10-16-28(27)33(22-23-11-5-3-6-12-23)32(31)20-19-25-21-26(17-18-29(25)35-32)30(34)24-13-7-4-8-14-24/h3-21H,22H2,1-2H3
InChIKeyRPDMDGHPHKSDND-UHFFFAOYSA-N
XLogP7.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone?
The IUPAC name of (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone (CID 165164633) is (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone.
What is the SMILES notation for (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone?
The canonical SMILES for (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone is CC1(C)c2ccccc2N(Cc2ccccc2)C12C=Cc1cc(C(=O)c3ccccc3)ccc1O2.
What is the InChIKey of (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone?
The InChIKey is RPDMDGHPHKSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO2/c1-31(2)27-15-9-10-16-28(27)33(22-23-11-5-3-6-12-23)32(31)20-19-25-21-26(17-18-29(25)35-32)30(34)24-13-7-4-8-14-24/h3-21H,22H2,1-2H3.
What are the key properties of (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone?
(1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone has a molecular weight of 457.57 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'-benzyl-3',3'-dimethylspiro[chromene-2,2'-indole]-6-yl)-phenylmethanone is sourced from PubChem (CID 165164633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).