2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid

C27H25NO5 — CID 10138321

IUPAC2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C27H25NO5/c1-18-23(17-26(29)30)24-16-22(32-2)12-13-25(24)28(18)27(31)20-8-10-21(11-9-20)33-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyPNKJPWWONZMTTI-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.90
Rot. Bonds8

About 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid

2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid (PubChem CID 10138321) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
PubChem CID10138321
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
SMILESCOc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C27H25NO5/c1-18-23(17-26(29)30)24-16-22(32-2)12-13-25(24)28(18)27(31)20-8-10-21(11-9-20)33-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,30)
InChIKeyPNKJPWWONZMTTI-UHFFFAOYSA-N
XLogP4.90
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
2-[5-methoxy-2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 12845005
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[5-methoxy-2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
CID 10185382
2-[5-methoxy-2-methyl-1-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]indol-3-yl]acetic acid
CID 170783468
2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl 3-pyridin-3-ylpropanoate
CID 177454612
4-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]butanoic acid
CID 11235754
[3-[2-[benzyl(tert-butyl)amino]ethyl]-5-methoxy-2-methylindol-1-yl]-(4-fluorophenyl)methanone
CID 21313304

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid (CID 10138321) is 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid is COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid?
The InChIKey is PNKJPWWONZMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO5/c1-18-23(17-26(29)30)24-16-22(32-2)12-13-25(24)28(18)27(31)20-8-10-21(11-9-20)33-15-14-19-6-4-3-5-7-19/h3-13,16H,14-15,17H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid?
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid has a molecular weight of 443.50 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 10138321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).