(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

C26H31N3O3 — CID 51716854

IUPAC(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-17(2)25(30)28-20-8-9-23-21(15-20)22(16-27-23)24(26(31)32)29-12-10-19(11-13-29)14-18-6-4-3-5-7-18/h3-9,15-17,19,24,27H,10-14H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyIEEKCWWMIDRGFX-DEOSSOPVSA-N
MW433.55 g/mol
LogP4.84
Rot. Bonds7

About (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid

(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (PubChem CID 51716854) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
PubChem CID51716854
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
SMILESCC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-17(2)25(30)28-20-8-9-23-21(15-20)22(16-27-23)24(26(31)32)29-12-10-19(11-13-29)14-18-6-4-3-5-7-18/h3-9,15-17,19,24,27H,10-14H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
InChIKeyIEEKCWWMIDRGFX-DEOSSOPVSA-N
XLogP4.84
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid with MolForge

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Related Compounds

1-[(S)-carboxy-[5-(2-methylpropanoylamino)-1H-indol-3-yl]methyl]piperidine-4-carboxylic acid
CID 51719201
(2S)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-piperidin-1-ylacetic acid
CID 51721379
2-(4-benzylpiperidin-1-yl)-2-(5-methoxy-1H-indol-3-yl)acetic acid
CID 42651859
(2S)-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 51720090
2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45493997
(2R)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51720202
2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 45492375
2-(4-ethylpiperazin-1-yl)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid
CID 45494828
(2S)-2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 51721906
2-(5-benzamido-1H-indol-3-yl)-2-(4-methylpiperazin-1-yl)acetic acid
CID 45495903
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 51721861
(2S)-2-[6-(2-methylpropanoylamino)-1H-indol-3-yl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetic acid
CID 51719968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The IUPAC name of (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid (CID 51716854) is (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)O)N3CCC(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
The InChIKey is IEEKCWWMIDRGFX-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-17(2)25(30)28-20-8-9-23-21(15-20)22(16-27-23)24(26(31)32)29-12-10-19(11-13-29)14-18-6-4-3-5-7-18/h3-9,15-17,19,24,27H,10-14H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1.
What are the key properties of (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid?
(2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid has a molecular weight of 433.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperidin-1-yl)-2-[5-(2-methylpropanoylamino)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 51716854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).