2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid

C25H25ClN2O2 — CID 155133719

IUPAC2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C25H25ClN2O2/c26-21-10-18(25-12-15-7-16(13-25)9-19(25)8-15)2-4-22(21)27-20-3-1-17-5-6-28(14-24(29)30)23(17)11-20/h1-6,10-11,15-16,19,27H,7-9,12-14H2,(H,29,30)
InChIKeyOFZITPNLVAJHTN-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.20
Rot. Bonds5

About 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid

2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid (PubChem CID 155133719) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid
PubChem CID155133719
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21
InChIInChI=1S/C25H25ClN2O2/c26-21-10-18(25-12-15-7-16(13-25)9-19(25)8-15)2-4-22(21)27-20-3-1-17-5-6-28(14-24(29)30)23(17)11-20/h1-6,10-11,15-16,19,27H,7-9,12-14H2,(H,29,30)
InChIKeyOFZITPNLVAJHTN-UHFFFAOYSA-N
XLogP6.20
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid (CID 155133719) is 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2ccc(Nc3ccc(C45CC6CC(CC4C6)C5)cc3Cl)cc21.
What is the InChIKey of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid?
The InChIKey is OFZITPNLVAJHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c26-21-10-18(25-12-15-7-16(13-25)9-19(25)8-15)2-4-22(21)27-20-3-1-17-5-6-28(14-24(29)30)23(17)11-20/h1-6,10-11,15-16,19,27H,7-9,12-14H2,(H,29,30).
What are the key properties of 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid?
2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid has a molecular weight of 420.94 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indol-1-yl]acetic acid is sourced from PubChem (CID 155133719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).