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

C27H32N2O3 — CID 58064470

IUPAC2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)[C@@H]3CCCN3)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)/t18?,19?,24-/m0/s1
InChIKeyNDVUPIIJUKJFCG-MORLXBONSA-N
MW432.56 g/mol
LogP4.74
Rot. Bonds5

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

2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 58064470) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
PubChem CID58064470
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)[C@@H]3CCCN3)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)/t18?,19?,24-/m0/s1
InChIKeyNDVUPIIJUKJFCG-MORLXBONSA-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

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

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Related Compounds

(2S)-3-[4-(3-benzyl-2,5-dioxopyrrolidin-1-yl)phenyl]-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]propanoic acid
CID 44351873
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]phenyl]propanoic acid
CID 44352040
2-[4-[4-[1-(Phenylcarbamoyl)-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid
CID 46946932
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(2,5-dioxo-3-phenylpyrrolidin-1-yl)phenyl]propanoic acid
CID 44351887
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-propionic acid
CID 44352053
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(1-oxo-1,3-dihydro-isoindol-2-yl)-phenyl]-propionic acid
CID 44352063
Bn-Pyr-Phe(Su)(Su)-OH
CID 44352122
4-{[(1-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetyl}-pyrrolidine-2-carbonyl)-amino]-methyl}-cyclohexanecarboxylic acid
CID 44392280
N-cyclohexylcyclohexanamine;5-methyl-1-(2-methyl-3-sulfanylpropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 54581157
2-[2-[[4-[3-(aminomethyl)phenyl]-3-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-6-carbonyl]amino]phenyl]acetic acid
CID 165112680
1-[[2-(2-oxo-6-phenyl-3H-indol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 178316465
4-cyclohexyl-2-[[2-oxo-1-[(4-propan-2-ylphenyl)methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]amino]butanoic acid
CID 21478458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid (CID 58064470) is 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)[C@@H]3CCCN3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
The InChIKey is NDVUPIIJUKJFCG-MORLXBONSA-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)/t18?,19?,24-/m0/s1.
What are the key properties of 2-[4-[4-[1-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid?
2-[4-[4-[1-[(2S)-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-[(2S)-pyrrolidine-2-carbonyl]-2,3-dihydroindol-5-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 58064470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).