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

C29H28N2O5 — CID 10163089

IUPAC3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C29H28N2O5/c1-19-23(15-16-28(32)33)24-7-3-4-8-25(24)31(19)29(34)20-11-13-21(14-12-20)35-18-22-17-30(2)26-9-5-6-10-27(26)36-22/h3-14,22H,15-18H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyITPHMFCBCONQJE-QFIPXVFZSA-N
MW484.55 g/mol
LogP4.93
Rot. Bonds7

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

3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid (PubChem CID 10163089) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
PubChem CID10163089
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid
SMILESCc1c(CCC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C29H28N2O5/c1-19-23(15-16-28(32)33)24-7-3-4-8-25(24)31(19)29(34)20-11-13-21(14-12-20)35-18-22-17-30(2)26-9-5-6-10-27(26)36-22/h3-14,22H,15-18H2,1-2H3,(H,32,33)/t22-/m0/s1
InChIKeyITPHMFCBCONQJE-QFIPXVFZSA-N
XLogP4.93
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid (CID 10163089) is 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid is Cc1c(CCC(=O)O)c2ccccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid?
The InChIKey is ITPHMFCBCONQJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19-23(15-16-28(32)33)24-7-3-4-8-25(24)31(19)29(34)20-11-13-21(14-12-20)35-18-22-17-30(2)26-9-5-6-10-27(26)36-22/h3-14,22H,15-18H2,1-2H3,(H,32,33)/t22-/m0/s1.
What are the key properties of 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid?
3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid has a molecular weight of 484.55 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-3-yl]propanoic acid is sourced from PubChem (CID 10163089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).