2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

C29H28N2O4 — CID 10226991

IUPAC2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESNC(=O)C1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c30-29(34)22-12-4-5-13-23-27(22)28-24(14-7-15-25(28)35-18-26(32)33)31(23)17-19-8-6-11-21(16-19)20-9-2-1-3-10-20/h1-3,6-11,14-16,22H,4-5,12-13,17-18H2,(H2,30,34)(H,32,33)
InChIKeyROQMSENZIFWVEB-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.12
Rot. Bonds7

About 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (PubChem CID 10226991) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
PubChem CID10226991
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESNC(=O)C1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C29H28N2O4/c30-29(34)22-12-4-5-13-23-27(22)28-24(14-7-15-25(28)35-18-26(32)33)31(23)17-19-8-6-11-21(16-19)20-9-2-1-3-10-20/h1-3,6-11,14-16,22H,4-5,12-13,17-18H2,(H2,30,34)(H,32,33)
InChIKeyROQMSENZIFWVEB-UHFFFAOYSA-N
XLogP5.12
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (CID 10226991) is 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is NC(=O)C1CCCCc2c1c1c(OCC(=O)O)cccc1n2Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The InChIKey is ROQMSENZIFWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c30-29(34)22-12-4-5-13-23-27(22)28-24(14-7-15-25(28)35-18-26(32)33)31(23)17-19-8-6-11-21(16-19)20-9-2-1-3-10-20/h1-3,6-11,14-16,22H,4-5,12-13,17-18H2,(H2,30,34)(H,32,33).
What are the key properties of 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid has a molecular weight of 468.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-carbamoyl-5-[(3-phenylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is sourced from PubChem (CID 10226991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).