2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid

C27H24N2O5 — CID 10139183

IUPAC2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21
InChIInChI=1S/C27H24N2O5/c1-28-16-21(34-25-8-3-2-6-24(25)28)17-33-20-11-9-18(10-12-20)27(32)29-14-13-22-19(15-26(30)31)5-4-7-23(22)29/h2-14,21H,15-17H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyBTHUBRJFQVQARS-NRFANRHFSA-N
MW456.50 g/mol
LogP4.23
Rot. Bonds6

About 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid

2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid (PubChem CID 10139183) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
PubChem CID10139183
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21
InChIInChI=1S/C27H24N2O5/c1-28-16-21(34-25-8-3-2-6-24(25)28)17-33-20-11-9-18(10-12-20)27(32)29-14-13-22-19(15-26(30)31)5-4-7-23(22)29/h2-14,21H,15-17H2,1H3,(H,30,31)/t21-/m0/s1
InChIKeyBTHUBRJFQVQARS-NRFANRHFSA-N
XLogP4.23
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid (CID 10139183) is 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid is CN1C[C@@H](COc2ccc(C(=O)n3ccc4c(CC(=O)O)cccc43)cc2)Oc2ccccc21.
What is the InChIKey of 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid?
The InChIKey is BTHUBRJFQVQARS-NRFANRHFSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-28-16-21(34-25-8-3-2-6-24(25)28)17-33-20-11-9-18(10-12-20)27(32)29-14-13-22-19(15-26(30)31)5-4-7-23(22)29/h2-14,21H,15-17H2,1H3,(H,30,31)/t21-/m0/s1.
What are the key properties of 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid?
2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid has a molecular weight of 456.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid is sourced from PubChem (CID 10139183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).