(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide

C23H25N3O2 — CID 51398273

IUPAC(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
SMILESCC(=O)/C=C(\C)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-12,15,22,24,26H,13-14H2,1-2H3,(H,25,28)/b16-12+/t22-/m1/s1
InChIKeyGITAXJVALWKUEC-CNCHJIQNSA-N
MW375.47 g/mol
LogP3.48
Rot. Bonds8

About (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide

(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide (PubChem CID 51398273) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
PubChem CID51398273
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
SMILESCC(=O)/C=C(\C)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIInChI=1S/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-12,15,22,24,26H,13-14H2,1-2H3,(H,25,28)/b16-12+/t22-/m1/s1
InChIKeyGITAXJVALWKUEC-CNCHJIQNSA-N
XLogP3.48
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
N-[4-[[[3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 55652089
(2S)-N-[[3-(aminomethyl)phenyl]methyl]-2-(benzylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 101338108
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
4-[[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 55815927
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
(2S)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[(2-chloroacetyl)amino]pent-4-enamide
CID 163322265
benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
2-acetamido-3-(1H-indol-3-yl)-N-(1H-indol-2-ylmethyl)propanamide
CID 47086404
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
2-(benzylcarbamoylamino)-N-cyclopropyl-3-(1H-indol-3-yl)propanamide
CID 110625943

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide?
The IUPAC name of (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide (CID 51398273) is (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide.
What is the SMILES notation for (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide?
The canonical SMILES for (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide is CC(=O)/C=C(\C)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide?
The InChIKey is GITAXJVALWKUEC-CNCHJIQNSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(12-17(2)27)26-22(23(28)25-14-18-8-4-3-5-9-18)13-19-15-24-21-11-7-6-10-20(19)21/h3-12,15,22,24,26H,13-14H2,1-2H3,(H,25,28)/b16-12+/t22-/m1/s1.
What are the key properties of (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide?
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide has a molecular weight of 375.47 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide is sourced from PubChem (CID 51398273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).