2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid

C30H30FNO5 — CID 145450601

IUPAC2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCOc1cccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1C
InChIInChI=1S/C30H30FNO5/c1-16-13-25-21(10-11-32(25)30(35)20-7-5-9-26(36-4)18(20)3)28(22(16)15-27(33)34)23-14-24(31)29-19(17(23)2)8-6-12-37-29/h5,7,9,13-14H,6,8,10-12,15H2,1-4H3,(H,33,34)
InChIKeyXQKGENKMMZPGGO-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.58
Rot. Bonds5

About 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid

2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 145450601) has the molecular formula C30H30FNO5 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
PubChem CID145450601
Molecular FormulaC30H30FNO5
Molecular Weight503.57 g/mol
Exact Mass503.21
IUPAC Name2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid
SMILESCOc1cccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1C
InChIInChI=1S/C30H30FNO5/c1-16-13-25-21(10-11-32(25)30(35)20-7-5-9-26(36-4)18(20)3)28(22(16)15-27(33)34)23-14-24(31)29-19(17(23)2)8-6-12-37-29/h5,7,9,13-14H,6,8,10-12,15H2,1-4H3,(H,33,34)
InChIKeyXQKGENKMMZPGGO-UHFFFAOYSA-N
XLogP5.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-Tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(4-hydroxybutoxy)phenyl]benzoic acid
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6-(4-(4-(6-Fluoronaphthalen-1-yl)piperazin-1-yl)butoxy)-5-methylisoindolin-1-one
CID 52945840
5-Methyl-6-(4-(4-(naphthalen-1-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 52946835
6-(3-(4-(6-Fluoronaphthalen-1-yl)piperazin-1-yl)propoxy)-5-methylisoindolin-1-one
CID 52948256
[4-(4,9-diethoxy-1-oxo-1,3-dihydro-2H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 9931112
2-[4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 10113722
2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10181299
2-[4-(4,9-dibutoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 10276417
4-[4-(4-hydroxybutoxy)-3-[4-pyrrolidin-1-yl-3-(trifluoromethyl)phenyl]phenyl]benzoic Acid
CID 11569584
4-[3-(3-Tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(3-hydroxypropoxy)phenyl]benzoic acid
CID 11627002
4-[3-[3-Tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid (CID 145450601) is 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid is COc1cccc(C(=O)N2CCc3c2cc(C)c(CC(=O)O)c3-c2cc(F)c3c(c2C)CCCO3)c1C.
What is the InChIKey of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is XQKGENKMMZPGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FNO5/c1-16-13-25-21(10-11-32(25)30(35)20-7-5-9-26(36-4)18(20)3)28(22(16)15-27(33)34)23-14-24(31)29-19(17(23)2)8-6-12-37-29/h5,7,9,13-14H,6,8,10-12,15H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid?
2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 503.57 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-1-(3-methoxy-2-methylbenzoyl)-6-methyl-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 145450601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).