[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone

C18H15Cl2NO4 — CID 91121279

IUPAC[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
SMILESCc1c(CC(O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,17,22-24H,7H2,1H3
InChIKeyJZVKMPDEDZMASF-UHFFFAOYSA-N
MW380.23 g/mol
LogP3.50
Rot. Bonds3

About [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone

[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone (PubChem CID 91121279) has the molecular formula C18H15Cl2NO4 and a molecular weight of 380.23 g/mol. Its IUPAC name is [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
PubChem CID91121279
Molecular FormulaC18H15Cl2NO4
Molecular Weight380.23 g/mol
Exact Mass379.04
IUPAC Name[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
SMILESCc1c(CC(O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15Cl2NO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,17,22-24H,7H2,1H3
InChIKeyJZVKMPDEDZMASF-UHFFFAOYSA-N
XLogP3.50
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
2-(1-benzoyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid
CID 18453717
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585
2-[6-chloro-1-(4-fluorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetamide
CID 69487727
ethyl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91121538
2-[6-chloro-1-(4-ethoxybenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453600
butan-2-yl 2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91195699
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetic acid
CID 11224105
2-[6-chloro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]-N-propan-2-ylacetamide
CID 69485753
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103
tert-butyl 2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetate
CID 91458818

Frequently Asked Questions

What is the IUPAC name of [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone (CID 91121279) is [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone is Cc1c(CC(O)O)c2cc(O)c(Cl)cc2n1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is JZVKMPDEDZMASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO4/c1-9-12(7-17(23)24)13-6-16(22)14(20)8-15(13)21(9)18(25)10-2-4-11(19)5-3-10/h2-6,8,17,22-24H,7H2,1H3.
What are the key properties of [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone?
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 380.23 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 91121279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).