2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

C29H28N2O6 — CID 10278649

IUPAC2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCOc1ccc2c(c1)O[C@H](COc1ccc(C(=O)n3c(C)cc4c(CC(=O)O)cccc43)cc1)CN2C
InChIInChI=1S/C29H28N2O6/c1-18-13-24-20(14-28(32)33)5-4-6-25(24)31(18)29(34)19-7-9-21(10-8-19)36-17-23-16-30(2)26-12-11-22(35-3)15-27(26)37-23/h4-13,15,23H,14,16-17H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyBVLQPGSSBKUESB-QHCPKHFHSA-N
MW500.55 g/mol
LogP4.55
Rot. Bonds7

About 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid

2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (PubChem CID 10278649) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
PubChem CID10278649
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
SMILESCOc1ccc2c(c1)O[C@H](COc1ccc(C(=O)n3c(C)cc4c(CC(=O)O)cccc43)cc1)CN2C
InChIInChI=1S/C29H28N2O6/c1-18-13-24-20(14-28(32)33)5-4-6-25(24)31(18)29(34)19-7-9-21(10-8-19)36-17-23-16-30(2)26-12-11-22(35-3)15-27(26)37-23/h4-13,15,23H,14,16-17H2,1-3H3,(H,32,33)/t23-/m0/s1
InChIKeyBVLQPGSSBKUESB-QHCPKHFHSA-N
XLogP4.55
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid (CID 10278649) is 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is COc1ccc2c(c1)O[C@H](COc1ccc(C(=O)n3c(C)cc4c(CC(=O)O)cccc43)cc1)CN2C.
What is the InChIKey of 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
The InChIKey is BVLQPGSSBKUESB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-18-13-24-20(14-28(32)33)5-4-6-25(24)31(18)29(34)19-7-9-21(10-8-19)36-17-23-16-30(2)26-12-11-22(35-3)15-27(26)37-23/h4-13,15,23H,14,16-17H2,1-3H3,(H,32,33)/t23-/m0/s1.
What are the key properties of 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid?
2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid has a molecular weight of 500.55 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid is sourced from PubChem (CID 10278649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).