2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

C27H27N3O2 — CID 141352799

IUPAC2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(Nc4cc5ccccc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C27H27N3O2/c31-27(32)15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-14-13-23(17-28-24)29-26-16-22-3-1-2-4-25(22)30-26/h1-4,9-14,16-19,29-30H,5-8,15H2,(H,31,32)
InChIKeyCUVUHORHXUHFHG-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.72
Rot. Bonds6

About 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (PubChem CID 141352799) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
PubChem CID141352799
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc(Nc4cc5ccccc5[nH]4)cn3)cc2)CC1
InChIInChI=1S/C27H27N3O2/c31-27(32)15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-14-13-23(17-28-24)29-26-16-22-3-1-2-4-25(22)30-26/h1-4,9-14,16-19,29-30H,5-8,15H2,(H,31,32)
InChIKeyCUVUHORHXUHFHG-UHFFFAOYSA-N
XLogP6.72
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid (CID 141352799) is 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4cc5ccccc5[nH]4)cn3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
The InChIKey is CUVUHORHXUHFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c31-27(32)15-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-14-13-23(17-28-24)29-26-16-22-3-1-2-4-25(22)30-26/h1-4,9-14,16-19,29-30H,5-8,15H2,(H,31,32).
What are the key properties of 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid has a molecular weight of 425.53 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-(1H-indol-2-ylamino)-2-pyridinyl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 141352799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).