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

C27H34N2O3 — CID 91387067

IUPAC2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(C2C=CC(c3ccc4c(c3)CCN4C(=O)C3CCCN3)=CC2)CC1
InChIInChI=1S/C27H34N2O3/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/h7,9-12,17-20,24,28H,1-6,8,13-16H2,(H,30,31)
InChIKeyGHOADUOUHFKRMD-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.57
Rot. Bonds5

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

2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid (PubChem CID 91387067) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid
PubChem CID91387067
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(C2C=CC(c3ccc4c(c3)CCN4C(=O)C3CCCN3)=CC2)CC1
InChIInChI=1S/C27H34N2O3/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/h7,9-12,17-20,24,28H,1-6,8,13-16H2,(H,30,31)
InChIKeyGHOADUOUHFKRMD-UHFFFAOYSA-N
XLogP4.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.57
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]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid (CID 91387067) is 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid is O=C(O)CC1CCC(C2C=CC(c3ccc4c(c3)CCN4C(=O)C3CCCN3)=CC2)CC1.
What is the InChIKey of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid?
The InChIKey is GHOADUOUHFKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/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/h7,9-12,17-20,24,28H,1-6,8,13-16H2,(H,30,31).
What are the key properties of 2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid?
2-[4-[4-[1-(pyrrolidine-2-carbonyl)-2,3-dihydroindol-5-yl]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid has a molecular weight of 434.58 g/mol, XLogP of 4.57, 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]cyclohexa-2,4-dien-1-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 91387067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).