2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

C27H32N2O3 — CID 70854251

IUPAC2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)C3CCCN3)cc2)CC1
InChIInChI=1S/C27H32N2O3/c30-26(31)16-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-12-25-23(17-22)13-15-29(25)27(32)24-2-1-14-28-24/h7-12,17-19,24,28H,1-6,13-16H2,(H,30,31)
InChIKeyNDVUPIIJUKJFCG-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.74
Rot. Bonds5

About 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 70854251) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID70854251
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)C3CCCN3)cc2)CC1
InChIInChI=1S/C27H32N2O3/c30-26(31)16-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-12-25-23(17-22)13-15-29(25)27(32)24-2-1-14-28-24/h7-12,17-19,24,28H,1-6,13-16H2,(H,30,31)
InChIKeyNDVUPIIJUKJFCG-UHFFFAOYSA-N
XLogP4.74
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (CID 70854251) is 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)C3CCCN3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NDVUPIIJUKJFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-26(31)16-18-3-5-19(6-4-18)20-7-9-21(10-8-20)22-11-12-25-23(17-22)13-15-29(25)27(32)24-2-1-14-28-24/h7-12,17-19,24,28H,1-6,13-16H2,(H,30,31).
What are the key properties of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 432.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70854251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).