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

C29H28N2O5 — CID 10227894

IUPAC2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
SMILESCc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H28N2O5/c1-18-14-20(29(34)31-19(2)23(15-28(32)33)22-8-4-5-9-24(22)31)12-13-26(18)35-17-21-16-30(3)25-10-6-7-11-27(25)36-21/h4-14,21H,15-17H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyNBABHFYVGZNYRI-NRFANRHFSA-N
MW484.55 g/mol
LogP4.85
Rot. Bonds6

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

2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (PubChem CID 10227894) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
PubChem CID10227894
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid
SMILESCc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1
InChIInChI=1S/C29H28N2O5/c1-18-14-20(29(34)31-19(2)23(15-28(32)33)22-8-4-5-9-24(22)31)12-13-26(18)35-17-21-16-30(3)25-10-6-7-11-27(25)36-21/h4-14,21H,15-17H2,1-3H3,(H,32,33)/t21-/m0/s1
InChIKeyNBABHFYVGZNYRI-NRFANRHFSA-N
XLogP4.85
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid (CID 10227894) is 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is Cc1cc(C(=O)n2c(C)c(CC(=O)O)c3ccccc32)ccc1OC[C@@H]1CN(C)c2ccccc2O1.
What is the InChIKey of 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?
The InChIKey is NBABHFYVGZNYRI-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-18-14-20(29(34)31-19(2)23(15-28(32)33)22-8-4-5-9-24(22)31)12-13-26(18)35-17-21-16-30(3)25-10-6-7-11-27(25)36-21/h4-14,21H,15-17H2,1-3H3,(H,32,33)/t21-/m0/s1.
What are the key properties of 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid?
2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid has a molecular weight of 484.55 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[3-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 10227894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).