6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one

C21H16ClNO3 — CID 3830595

IUPAC6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
SMILESCc1c(Cl)ccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H16ClNO3/c1-12-18(22)11-10-17-19(12)23-20(26)21(17,13-2-6-15(24)7-3-13)14-4-8-16(25)9-5-14/h2-11,24-25H,1H3,(H,23,26)
InChIKeyIHTKRPXYIKPMQJ-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.35
Rot. Bonds2

About 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one

6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one (PubChem CID 3830595) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
PubChem CID3830595
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one
SMILESCc1c(Cl)ccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C21H16ClNO3/c1-12-18(22)11-10-17-19(12)23-20(26)21(17,13-2-6-15(24)7-3-13)14-4-8-16(25)9-5-14/h2-11,24-25H,1H3,(H,23,26)
InChIKeyIHTKRPXYIKPMQJ-UHFFFAOYSA-N
XLogP4.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one?
The IUPAC name of 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one (CID 3830595) is 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one.
What is the SMILES notation for 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one?
The canonical SMILES for 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one is Cc1c(Cl)ccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one?
The InChIKey is IHTKRPXYIKPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3/c1-12-18(22)11-10-17-19(12)23-20(26)21(17,13-2-6-15(24)7-3-13)14-4-8-16(25)9-5-14/h2-11,24-25H,1H3,(H,23,26).
What are the key properties of 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one?
6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one has a molecular weight of 365.82 g/mol, XLogP of 4.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-bis(4-hydroxyphenyl)-7-methyl-1H-indol-2-one is sourced from PubChem (CID 3830595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).