[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone

C35H31NO5 — CID 165164664

IUPAC[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccc3c(c2)C=CC2(O3)N(C)c3ccc(C(=O)c4ccccc4)cc3C2(C)C)c(OC)c1
InChIInChI=1S/C35H31NO5/c1-34(2)28-20-25(32(37)22-9-7-6-8-10-22)11-15-29(28)36(3)35(34)18-17-23-19-24(12-16-30(23)41-35)33(38)27-14-13-26(39-4)21-31(27)40-5/h6-21H,1-5H3
InChIKeyCATQYAZQAOKOFM-UHFFFAOYSA-N
MW545.64 g/mol
LogP6.70
Rot. Bonds6

About [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone

[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone (PubChem CID 165164664) has the molecular formula C35H31NO5 and a molecular weight of 545.64 g/mol. Its IUPAC name is [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone
PubChem CID165164664
Molecular FormulaC35H31NO5
Molecular Weight545.64 g/mol
Exact Mass545.22
IUPAC Name[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone
SMILESCOc1ccc(C(=O)c2ccc3c(c2)C=CC2(O3)N(C)c3ccc(C(=O)c4ccccc4)cc3C2(C)C)c(OC)c1
InChIInChI=1S/C35H31NO5/c1-34(2)28-20-25(32(37)22-9-7-6-8-10-22)11-15-29(28)36(3)35(34)18-17-23-19-24(12-16-30(23)41-35)33(38)27-14-13-26(39-4)21-31(27)40-5/h6-21H,1-5H3
InChIKeyCATQYAZQAOKOFM-UHFFFAOYSA-N
XLogP6.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone?
The IUPAC name of [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone (CID 165164664) is [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone.
What is the SMILES notation for [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone?
The canonical SMILES for [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone is COc1ccc(C(=O)c2ccc3c(c2)C=CC2(O3)N(C)c3ccc(C(=O)c4ccccc4)cc3C2(C)C)c(OC)c1.
What is the InChIKey of [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone?
The InChIKey is CATQYAZQAOKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO5/c1-34(2)28-20-25(32(37)22-9-7-6-8-10-22)11-15-29(28)36(3)35(34)18-17-23-19-24(12-16-30(23)41-35)33(38)27-14-13-26(39-4)21-31(27)40-5/h6-21H,1-5H3.
What are the key properties of [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone?
[6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone has a molecular weight of 545.64 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,4-dimethoxybenzoyl)-1',3',3'-trimethylspiro[chromene-2,2'-indole]-5'-yl]-phenylmethanone is sourced from PubChem (CID 165164664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).