5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one

C53H35Cl2F3N4O4 — CID 87636988

IUPAC5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)C(=O)CC2c1c[nH]c2cc(F)c(F)cc12.N#Cc1ccc2[nH]cc(C3CC(=O)c4ccc(Cl)cc43)c2c1.O=C1CC(c2c[nH]c3ccc(F)cc23)c2cc(Cl)ccc21
InChIInChI=1S/C18H11ClN2O.C18H13F2NO2.C17H11ClFNO/c19-11-2-3-12-13(6-11)14(7-18(12)22)16-9-21-17-4-1-10(8-20)5-15(16)17;1-23-9-2-3-10-11(6-18(22)13(10)4-9)14-8-21-17-7-16(20)15(19)5-12(14)17;18-9-1-3-11-12(5-9)13(7-17(11)21)15-8-20-16-4-2-10(19)6-14(15)16/h1-6,9,14,21H,7H2;2-5,7-8,11,21H,6H2,1H3;1-6,8,13,20H,7H2
InChIKeyGTXQQJACCPRTBL-UHFFFAOYSA-N
MW919.79 g/mol
LogP13.26
Rot. Bonds4

About 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one

5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one (PubChem CID 87636988) has the molecular formula C53H35Cl2F3N4O4 and a molecular weight of 919.79 g/mol. Its IUPAC name is 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one
PubChem CID87636988
Molecular FormulaC53H35Cl2F3N4O4
Molecular Weight919.79 g/mol
Exact Mass918.20
IUPAC Name5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one
SMILESCOc1ccc2c(c1)C(=O)CC2c1c[nH]c2cc(F)c(F)cc12.N#Cc1ccc2[nH]cc(C3CC(=O)c4ccc(Cl)cc43)c2c1.O=C1CC(c2c[nH]c3ccc(F)cc23)c2cc(Cl)ccc21
InChIInChI=1S/C18H11ClN2O.C18H13F2NO2.C17H11ClFNO/c19-11-2-3-12-13(6-11)14(7-18(12)22)16-9-21-17-4-1-10(8-20)5-15(16)17;1-23-9-2-3-10-11(6-18(22)13(10)4-9)14-8-21-17-7-16(20)15(19)5-12(14)17;18-9-1-3-11-12(5-9)13(7-17(11)21)15-8-20-16-4-2-10(19)6-14(15)16/h1-6,9,14,21H,7H2;2-5,7-8,11,21H,6H2,1H3;1-6,8,13,20H,7H2
InChIKeyGTXQQJACCPRTBL-UHFFFAOYSA-N
XLogP13.26
TPSA131.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.79
LogP ≤ 513.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one (CID 87636988) is 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one is COc1ccc2c(c1)C(=O)CC2c1c[nH]c2cc(F)c(F)cc12.N#Cc1ccc2[nH]cc(C3CC(=O)c4ccc(Cl)cc43)c2c1.O=C1CC(c2c[nH]c3ccc(F)cc23)c2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one?
The InChIKey is GTXQQJACCPRTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O.C18H13F2NO2.C17H11ClFNO/c19-11-2-3-12-13(6-11)14(7-18(12)22)16-9-21-17-4-1-10(8-20)5-15(16)17;1-23-9-2-3-10-11(6-18(22)13(10)4-9)14-8-21-17-7-16(20)15(19)5-12(14)17;18-9-1-3-11-12(5-9)13(7-17(11)21)15-8-20-16-4-2-10(19)6-14(15)16/h1-6,9,14,21H,7H2;2-5,7-8,11,21H,6H2,1H3;1-6,8,13,20H,7H2.
What are the key properties of 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one?
5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one has a molecular weight of 919.79 g/mol, XLogP of 13.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(5-fluoro-1H-indol-3-yl)-2,3-dihydroinden-1-one;3-(6-chloro-3-oxo-1,2-dihydroinden-1-yl)-1H-indole-5-carbonitrile;3-(5,6-difluoro-1H-indol-3-yl)-6-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 87636988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).