2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

C25H27N3O5 — CID 10275629

IUPAC2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESCC(=O)Nc1ccccc1Cn1c2c(c3c(OCC(=O)O)cccc31)C(C(N)=O)CCCC2
InChIInChI=1S/C25H27N3O5/c1-15(29)27-18-9-4-2-7-16(18)13-28-19-10-5-3-8-17(25(26)32)23(19)24-20(28)11-6-12-21(24)33-14-22(30)31/h2,4,6-7,9,11-12,17H,3,5,8,10,13-14H2,1H3,(H2,26,32)(H,27,29)(H,30,31)
InChIKeyWOARPXOYHXKJKL-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.41
Rot. Bonds7

About 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (PubChem CID 10275629) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
PubChem CID10275629
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESCC(=O)Nc1ccccc1Cn1c2c(c3c(OCC(=O)O)cccc31)C(C(N)=O)CCCC2
InChIInChI=1S/C25H27N3O5/c1-15(29)27-18-9-4-2-7-16(18)13-28-19-10-5-3-8-17(25(26)32)23(19)24-20(28)11-6-12-21(24)33-14-22(30)31/h2,4,6-7,9,11-12,17H,3,5,8,10,13-14H2,1H3,(H2,26,32)(H,27,29)(H,30,31)
InChIKeyWOARPXOYHXKJKL-UHFFFAOYSA-N
XLogP3.41
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (CID 10275629) is 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is CC(=O)Nc1ccccc1Cn1c2c(c3c(OCC(=O)O)cccc31)C(C(N)=O)CCCC2.
What is the InChIKey of 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The InChIKey is WOARPXOYHXKJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-15(29)27-18-9-4-2-7-16(18)13-28-19-10-5-3-8-17(25(26)32)23(19)24-20(28)11-6-12-21(24)33-14-22(30)31/h2,4,6-7,9,11-12,17H,3,5,8,10,13-14H2,1H3,(H2,26,32)(H,27,29)(H,30,31).
What are the key properties of 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid has a molecular weight of 449.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2-acetamidophenyl)methyl]-10-carbamoyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is sourced from PubChem (CID 10275629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).