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

C22H25NO3 — CID 134221580

IUPAC2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1cc2c(c(-c3ccc4c(c3C)CCCO4)c1CC(=O)O)CCN2C
InChIInChI=1S/C22H25NO3/c1-13-11-19-17(8-9-23(19)3)22(18(13)12-21(24)25)16-6-7-20-15(14(16)2)5-4-10-26-20/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,24,25)
InChIKeyQBFMSNBFJRXANE-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.91
Rot. Bonds3

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

2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid (PubChem CID 134221580) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid
PubChem CID134221580
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid
SMILESCc1cc2c(c(-c3ccc4c(c3C)CCCO4)c1CC(=O)O)CCN2C
InChIInChI=1S/C22H25NO3/c1-13-11-19-17(8-9-23(19)3)22(18(13)12-21(24)25)16-6-7-20-15(14(16)2)5-4-10-26-20/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,24,25)
InChIKeyQBFMSNBFJRXANE-UHFFFAOYSA-N
XLogP3.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid?
The IUPAC name of 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid (CID 134221580) is 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid.
What is the SMILES notation for 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid?
The canonical SMILES for 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid is Cc1cc2c(c(-c3ccc4c(c3C)CCCO4)c1CC(=O)O)CCN2C.
What is the InChIKey of 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid?
The InChIKey is QBFMSNBFJRXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c1-13-11-19-17(8-9-23(19)3)22(18(13)12-21(24)25)16-6-7-20-15(14(16)2)5-4-10-26-20/h6-7,11H,4-5,8-10,12H2,1-3H3,(H,24,25).
What are the key properties of 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid?
2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-2,3-dihydroindol-5-yl]acetic acid is sourced from PubChem (CID 134221580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).