2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C24H26NO4- — CID 172638095

IUPAC2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCn1c(C(OC(C)(C)C)C(=O)[O-])c(-c2ccc3c(c2)CCCO3)c2ccccc21
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/p-1
InChIKeyJEETZBQOULTRJG-UHFFFAOYSA-M
MW392.48 g/mol
LogP3.78
Rot. Bonds4

About 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 172638095) has the molecular formula C24H26NO4- and a molecular weight of 392.48 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Name2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID172638095
Molecular FormulaC24H26NO4-
Molecular Weight392.48 g/mol
Exact Mass392.19
IUPAC Name2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCn1c(C(OC(C)(C)C)C(=O)[O-])c(-c2ccc3c(c2)CCCO3)c2ccccc21
InChIInChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/p-1
InChIKeyJEETZBQOULTRJG-UHFFFAOYSA-M
XLogP3.78
TPSA63.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-1,4,6-trimethylphenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118563032
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-phenylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 74763303
ethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)naphthalen-1-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 86709339
2-[3-(cyclohexen-1-yl)-4-(3,4-dihydro-2H-chromen-6-yl)-1-methylpyrazol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 73441793
2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methyl-5-[(E)-prop-1-enyl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118875732
methyl 2-[6-(3,4-dihydro-2H-chromen-6-yl)-1,7-dimethyl-3,4-dihydro-2H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134526417
2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380324
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-nitrosopentan-3-yl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126723386
methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
(2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-6-[3-(2-methylpyrazol-3-yl)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90645043

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 172638095) is 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cn1c(C(OC(C)(C)C)C(=O)[O-])c(-c2ccc3c(c2)CCCO3)c2ccccc21.
What is the InChIKey of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is JEETZBQOULTRJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27NO4/c1-24(2,3)29-22(23(26)27)21-20(17-9-5-6-10-18(17)25(21)4)16-11-12-19-15(14-16)8-7-13-28-19/h5-6,9-12,14,22H,7-8,13H2,1-4H3,(H,26,27)/p-1.
What are the key properties of 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 392.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dihydro-2H-chromen-6-yl)-1-methylindol-2-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 172638095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).