(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide

C25H30N4O3 — CID 39472754

IUPAC(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H30N4O3/c1-18(30)28-24(13-20-14-26-23-10-6-5-9-22(20)23)25(31)27-15-21-17-29(11-12-32-21)16-19-7-3-2-4-8-19/h2-10,14,21,24,26H,11-13,15-17H2,1H3,(H,27,31)(H,28,30)/t21-,24+/m0/s1
InChIKeyIIBCOFOPWZBGKS-XUZZJYLKSA-N
MW434.54 g/mol
LogP2.23
Rot. Bonds8

About (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide

(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide (PubChem CID 39472754) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
PubChem CID39472754
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
SMILESCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H30N4O3/c1-18(30)28-24(13-20-14-26-23-10-6-5-9-22(20)23)25(31)27-15-21-17-29(11-12-32-21)16-19-7-3-2-4-8-19/h2-10,14,21,24,26H,11-13,15-17H2,1H3,(H,27,31)(H,28,30)/t21-,24+/m0/s1
InChIKeyIIBCOFOPWZBGKS-XUZZJYLKSA-N
XLogP2.23
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide
CID 35053989
2-[(2S)-4-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]morpholin-2-yl]acetic acid
CID 125120058
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-3-phenylpropanamide
CID 119829842
(2R)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]propanamide
CID 119829876
2-acetamido-3-(1H-indol-3-yl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]propanamide
CID 55734095
(2R)-2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-3-(1H-indol-3-yl)-N-(2-phenylethyl)propanamide
CID 10918400
N-[[(2R)-4-benzylmorpholin-2-yl]methyl]-2,2-diphenylacetamide
CID 8504076
N-[3-(1H-indol-3-yl)-1-[[3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 55970141
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
(2S)-2-amino-N-[(4-benzylmorpholin-2-yl)methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119829877
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]propanamide
CID 31335078

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide (CID 39472754) is (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
The InChIKey is IIBCOFOPWZBGKS-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-18(30)28-24(13-20-14-26-23-10-6-5-9-22(20)23)25(31)27-15-21-17-29(11-12-32-21)16-19-7-3-2-4-8-19/h2-10,14,21,24,26H,11-13,15-17H2,1H3,(H,27,31)(H,28,30)/t21-,24+/m0/s1.
What are the key properties of (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide?
(2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide has a molecular weight of 434.54 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 39472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).