2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide

C22H25N3O2 — CID 95220646

IUPAC2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1[C@@]1(O)CCN(Cc2cn(CC(N)=O)c3ccccc23)C1
InChIInChI=1S/C22H25N3O2/c1-16-6-2-4-8-19(16)22(27)10-11-24(15-22)12-17-13-25(14-21(23)26)20-9-5-3-7-18(17)20/h2-9,13,27H,10-12,14-15H2,1H3,(H2,23,26)/t22-/m1/s1
InChIKeyMMXWMDKFAKOBTH-JOCHJYFZSA-N
MW363.46 g/mol
LogP2.53
Rot. Bonds5

About 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide

2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide (PubChem CID 95220646) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide.

Molecular Properties

Compound Name2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide
PubChem CID95220646
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide
SMILESCc1ccccc1[C@@]1(O)CCN(Cc2cn(CC(N)=O)c3ccccc23)C1
InChIInChI=1S/C22H25N3O2/c1-16-6-2-4-8-19(16)22(27)10-11-24(15-22)12-17-13-25(14-21(23)26)20-9-5-3-7-18(17)20/h2-9,13,27H,10-12,14-15H2,1H3,(H2,23,26)/t22-/m1/s1
InChIKeyMMXWMDKFAKOBTH-JOCHJYFZSA-N
XLogP2.53
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(2-methoxyethyl)indol-3-yl]methyl]-4-(2-methylphenyl)piperidin-4-ol
CID 16673153
methyl 2-[3-[[4-hydroxy-4-(4-methylphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 16673704
2-hydroxypropane-1,2,3-tricarboxylic acid;2-[3-[[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
CID 171671790
2-hydroxypropane-1,2,3-tricarboxylic acid;methyl 2-[3-[[4-hydroxy-4-(2-methoxyphenyl)piperidin-1-yl]methyl]indol-1-yl]acetate
CID 171671254
2-[3-[[(3S)-3-propoxypiperidin-1-yl]methyl]indol-1-yl]acetamide
CID 51500199
2-[3-(ethylaminomethyl)indol-1-yl]acetamide
CID 66409295
acetic acid;2-[3-(pyrrolidin-1-ylmethyl)indol-1-yl]acetic acid
CID 46736509
2-[3-[[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methyl]indol-1-yl]acetamide
CID 46967190
4-(2-fluorophenyl)-1-[[1-(3-hydroxypropyl)indol-3-yl]methyl]piperidin-4-ol
CID 16677709
2-[3-[[(3R,4R)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]indol-1-yl]acetamide
CID 133121113
2-[3-[[4-(4-cyclopropyltriazol-1-yl)piperidin-1-yl]methyl]indol-1-yl]acetamide
CID 28697267
1-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-2-morpholin-4-ylethanone
CID 91771584

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide?
The IUPAC name of 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide (CID 95220646) is 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide.
What is the SMILES notation for 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide?
The canonical SMILES for 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide is Cc1ccccc1[C@@]1(O)CCN(Cc2cn(CC(N)=O)c3ccccc23)C1.
What is the InChIKey of 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide?
The InChIKey is MMXWMDKFAKOBTH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-6-2-4-8-19(16)22(27)10-11-24(15-22)12-17-13-25(14-21(23)26)20-9-5-3-7-18(17)20/h2-9,13,27H,10-12,14-15H2,1H3,(H2,23,26)/t22-/m1/s1.
What are the key properties of 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide?
2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3S)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl]indol-1-yl]acetamide is sourced from PubChem (CID 95220646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).