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

C29H29N3O6S — CID 10119944

IUPAC2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide
SMILESCc1cc2c(CC(=O)NS(C)(=O)=O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C29H29N3O6S/c1-19-15-24-21(16-28(33)30-39(3,35)36)7-6-9-25(24)32(19)29(34)20-11-13-22(14-12-20)37-18-23-17-31(2)26-8-4-5-10-27(26)38-23/h4-15,23H,16-18H2,1-3H3,(H,30,33)/t23-/m0/s1
InChIKeyOQVWNUSHOUJAGQ-QHCPKHFHSA-N
MW547.63 g/mol
LogP3.53
Rot. Bonds7

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

2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide (PubChem CID 10119944) has the molecular formula C29H29N3O6S and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide
PubChem CID10119944
Molecular FormulaC29H29N3O6S
Molecular Weight547.63 g/mol
Exact Mass547.18
IUPAC Name2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide
SMILESCc1cc2c(CC(=O)NS(C)(=O)=O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1
InChIInChI=1S/C29H29N3O6S/c1-19-15-24-21(16-28(33)30-39(3,35)36)7-6-9-25(24)32(19)29(34)20-11-13-22(14-12-20)37-18-23-17-31(2)26-8-4-5-10-27(26)38-23/h4-15,23H,16-18H2,1-3H3,(H,30,33)/t23-/m0/s1
InChIKeyOQVWNUSHOUJAGQ-QHCPKHFHSA-N
XLogP3.53
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]ethyl acetate
CID 10185284
2-[1-[4-[[(2S)-4,7-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10116922
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
2-[1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetic acid
CID 10139183
benzyl 2-[2-methyl-1-[2-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]acetate
CID 10281574
2-[1-[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10297072
[1-[4-[[(2S)-6-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869859
2-[1-[4-[[(2R)-2,3-dihydro-1,4-benzoxathiin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl]acetic acid
CID 10162431
[4-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methoxy]phenyl]-[4-(2-hydroxyethyl)-2-methylindol-1-yl]methanone
CID 10113326
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
[1-[4-[[(2S)-8-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]-2-methylindol-4-yl] acetate
CID 66869508
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide?
The IUPAC name of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide (CID 10119944) is 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide is Cc1cc2c(CC(=O)NS(C)(=O)=O)cccc2n1C(=O)c1ccc(OC[C@@H]2CN(C)c3ccccc3O2)cc1.
What is the InChIKey of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide?
The InChIKey is OQVWNUSHOUJAGQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H29N3O6S/c1-19-15-24-21(16-28(33)30-39(3,35)36)7-6-9-25(24)32(19)29(34)20-11-13-22(14-12-20)37-18-23-17-31(2)26-8-4-5-10-27(26)38-23/h4-15,23H,16-18H2,1-3H3,(H,30,33)/t23-/m0/s1.
What are the key properties of 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide?
2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide has a molecular weight of 547.63 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-1-[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]indol-4-yl]-N-methylsulfonylacetamide is sourced from PubChem (CID 10119944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).