(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

C32H37N5O2 — CID 10918400

IUPAC(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C32H37N5O2/c38-31(24-37-19-17-36(18-20-37)23-26-11-5-2-6-12-26)35-30(21-27-22-34-29-14-8-7-13-28(27)29)32(39)33-16-15-25-9-3-1-4-10-25/h1-14,22,30,34H,15-21,23-24H2,(H,33,39)(H,35,38)/t30-/m1/s1
InChIKeyZQWJDHAPOGBGDT-SSEXGKCCSA-N
MW523.68 g/mol
LogP3.37
Rot. Bonds11

About (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide

(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide (PubChem CID 10918400) has the molecular formula C32H37N5O2 and a molecular weight of 523.68 g/mol. Its IUPAC name is (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
PubChem CID10918400
Molecular FormulaC32H37N5O2
Molecular Weight523.68 g/mol
Exact Mass523.29
IUPAC Name(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
SMILESO=C(CN1CCN(Cc2ccccc2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIInChI=1S/C32H37N5O2/c38-31(24-37-19-17-36(18-20-37)23-26-11-5-2-6-12-26)35-30(21-27-22-34-29-14-8-7-13-28(27)29)32(39)33-16-15-25-9-3-1-4-10-25/h1-14,22,30,34H,15-21,23-24H2,(H,33,39)(H,35,38)/t30-/m1/s1
InChIKeyZQWJDHAPOGBGDT-SSEXGKCCSA-N
XLogP3.37
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1H-indol-3-yl)-2-[(2-phenoxyacetyl)amino]-N-(2-phenylethyl)propanamide
CID 42701396
N-[(2-chlorophenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]propanamide
CID 15338224
N-[(2-ethylphenyl)methyl]-3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]propanamide
CID 19074794
3-(1H-indol-3-yl)-2-[[2-(4-phenylpiperazin-1-yl)acetyl]amino]-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 19074759
N-[3-(1H-indol-3-yl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55970141
N-[3-(1H-indol-3-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55650708
(2S)-3-(1H-indol-3-yl)-2-(3-phenylpropanoylamino)-N-propan-2-ylpropanamide
CID 110286296
2-[[2-(4-cyclohexylpiperazin-1-yl)acetyl]amino]-N-[(3,4-diethylphenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 19417974
2-[4-[2-[[2-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 175947481
(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 40562409
(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
CID 39472754
digallium;tris(2-[4-[2-[[1-[[2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxo(1,2,3-13C3)propan-2-yl](15N)amino]-2-oxoethyl]-7-(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate)
CID 175947486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The IUPAC name of (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide (CID 10918400) is (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide is O=C(CN1CCN(Cc2ccccc2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1.
What is the InChIKey of (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
The InChIKey is ZQWJDHAPOGBGDT-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H37N5O2/c38-31(24-37-19-17-36(18-20-37)23-26-11-5-2-6-12-26)35-30(21-27-22-34-29-14-8-7-13-28(27)29)32(39)33-16-15-25-9-3-1-4-10-25/h1-14,22,30,34H,15-21,23-24H2,(H,33,39)(H,35,38)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide?
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide has a molecular weight of 523.68 g/mol, XLogP of 3.37, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 10918400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).