2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid

C26H27ClN2O2 — CID 155133799

IUPAC2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C26H27ClN2O2/c27-22-11-20(26-12-16-7-17(13-26)9-18(8-16)14-26)1-3-23(22)28-21-2-4-24-19(10-21)5-6-29(24)15-25(30)31/h1-6,10-11,16-18,28H,7-9,12-15H2,(H,30,31)
InChIKeyGCIZSJKAGBPSHU-UHFFFAOYSA-N
MW434.97 g/mol
LogP6.59
Rot. Bonds5

About 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid

2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid (PubChem CID 155133799) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
PubChem CID155133799
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21
InChIInChI=1S/C26H27ClN2O2/c27-22-11-20(26-12-16-7-17(13-26)9-18(8-16)14-26)1-3-23(22)28-21-2-4-24-19(10-21)5-6-29(24)15-25(30)31/h1-6,10-11,16-18,28H,7-9,12-15H2,(H,30,31)
InChIKeyGCIZSJKAGBPSHU-UHFFFAOYSA-N
XLogP6.59
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]indazol-1-yl]acetic acid
CID 155134035
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 155133841
2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
5-chloro-2-[[1-(cyclopropylmethyl)indol-5-yl]amino]benzoic acid
CID 90152599
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
CID 155697323
tert-butyl 2-[5-[[2-(1-adamantyl)acetyl]amino]indol-1-yl]acetate
CID 20660039
2-[5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]indol-1-yl]acetic acid
CID 119235402
2-[5-[(2-cyclopentyloxyacetyl)amino]indol-1-yl]acetic acid
CID 119235421
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid (CID 155133799) is 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid is O=C(O)Cn1ccc2cc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)ccc21.
What is the InChIKey of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid?
The InChIKey is GCIZSJKAGBPSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c27-22-11-20(26-12-16-7-17(13-26)9-18(8-16)14-26)1-3-23(22)28-21-2-4-24-19(10-21)5-6-29(24)15-25(30)31/h1-6,10-11,16-18,28H,7-9,12-15H2,(H,30,31).
What are the key properties of 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid?
2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid has a molecular weight of 434.97 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid is sourced from PubChem (CID 155133799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).