2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

C24H25N3O5 — CID 10181415

IUPAC2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESNC(=O)c1ccc(Cn2c3c(c4c(OCC(=O)O)cccc42)C(C(N)=O)CCCC3)cc1
InChIInChI=1S/C24H25N3O5/c25-23(30)15-10-8-14(9-11-15)12-27-17-5-2-1-4-16(24(26)31)21(17)22-18(27)6-3-7-19(22)32-13-20(28)29/h3,6-11,16H,1-2,4-5,12-13H2,(H2,25,30)(H2,26,31)(H,28,29)
InChIKeyCIWOYPJFLMTNJW-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.55
Rot. Bonds7

About 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid

2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (PubChem CID 10181415) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
PubChem CID10181415
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid
SMILESNC(=O)c1ccc(Cn2c3c(c4c(OCC(=O)O)cccc42)C(C(N)=O)CCCC3)cc1
InChIInChI=1S/C24H25N3O5/c25-23(30)15-10-8-14(9-11-15)12-27-17-5-2-1-4-16(24(26)31)21(17)22-18(27)6-3-7-19(22)32-13-20(28)29/h3,6-11,16H,1-2,4-5,12-13H2,(H2,25,30)(H2,26,31)(H,28,29)
InChIKeyCIWOYPJFLMTNJW-UHFFFAOYSA-N
XLogP2.55
TPSA137.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid (CID 10181415) is 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)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-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is NC(=O)c1ccc(Cn2c3c(c4c(OCC(=O)O)cccc42)C(C(N)=O)CCCC3)cc1.
What is the InChIKey of 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
The InChIKey is CIWOYPJFLMTNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c25-23(30)15-10-8-14(9-11-15)12-27-17-5-2-1-4-16(24(26)31)21(17)22-18(27)6-3-7-19(22)32-13-20(28)29/h3,6-11,16H,1-2,4-5,12-13H2,(H2,25,30)(H2,26,31)(H,28,29).
What are the key properties of 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid?
2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid has a molecular weight of 435.48 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[10-carbamoyl-5-[(4-carbamoylphenyl)methyl]-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-1-yl]oxy]acetic acid is sourced from PubChem (CID 10181415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).