2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid

C27H31ClN2O2 — CID 155697193

IUPAC2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4ccn(CC(=O)O)c4c3)c(Cl)c1)C2
InChIInChI=1S/C27H31ClN2O2/c1-17-9-18-11-19(10-17)15-27(2,14-18)21-4-6-24(23(28)12-21)29-22-5-3-20-7-8-30(16-26(31)32)25(20)13-22/h3-8,12-13,17-19,29H,9-11,14-16H2,1-2H3,(H,31,32)
InChIKeyWQNOPQXSGLZERU-UHFFFAOYSA-N
MW451.01 g/mol
LogP7.23
Rot. Bonds5

About 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid

2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid (PubChem CID 155697193) has the molecular formula C27H31ClN2O2 and a molecular weight of 451.01 g/mol. Its IUPAC name is 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid
PubChem CID155697193
Molecular FormulaC27H31ClN2O2
Molecular Weight451.01 g/mol
Exact Mass450.21
IUPAC Name2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid
SMILESCC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4ccn(CC(=O)O)c4c3)c(Cl)c1)C2
InChIInChI=1S/C27H31ClN2O2/c1-17-9-18-11-19(10-17)15-27(2,14-18)21-4-6-24(23(28)12-21)29-22-5-3-20-7-8-30(16-26(31)32)25(20)13-22/h3-8,12-13,17-19,29H,9-11,14-16H2,1-2H3,(H,31,32)
InChIKeyWQNOPQXSGLZERU-UHFFFAOYSA-N
XLogP7.23
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.01
LogP ≤ 57.23
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-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid (CID 155697193) is 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid is CC1CC2CC(C1)CC(C)(c1ccc(Nc3ccc4ccn(CC(=O)O)c4c3)c(Cl)c1)C2.
What is the InChIKey of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid?
The InChIKey is WQNOPQXSGLZERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O2/c1-17-9-18-11-19(10-17)15-27(2,14-18)21-4-6-24(23(28)12-21)29-22-5-3-20-7-8-30(16-26(31)32)25(20)13-22/h3-8,12-13,17-19,29H,9-11,14-16H2,1-2H3,(H,31,32).
What are the key properties of 2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid?
2-[6-[2-chloro-4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid has a molecular weight of 451.01 g/mol, XLogP of 7.23, 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-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]indol-1-yl]acetic acid is sourced from PubChem (CID 155697193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).