4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide

C28H35N3O2 — CID 142124083

IUPAC4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)C(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-21(2)27(32)15-14-22-10-12-23(13-11-22)20-31(17-6-9-28(33)29-3)18-16-24-19-30-26-8-5-4-7-25(24)26/h4-5,7-8,10-15,19,21,30H,6,9,16-18,20H2,1-3H3,(H,29,33)/b15-14+
InChIKeyLLICZWZKRMFYSM-CCEZHUSRSA-N
MW445.61 g/mol
LogP4.98
Rot. Bonds12

About 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide

4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide (PubChem CID 142124083) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
PubChem CID142124083
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide
SMILESCNC(=O)CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)C(C)C)cc1
InChIInChI=1S/C28H35N3O2/c1-21(2)27(32)15-14-22-10-12-23(13-11-22)20-31(17-6-9-28(33)29-3)18-16-24-19-30-26-8-5-4-7-25(24)26/h4-5,7-8,10-15,19,21,30H,6,9,16-18,20H2,1-3H3,(H,29,33)/b15-14+
InChIKeyLLICZWZKRMFYSM-CCEZHUSRSA-N
XLogP4.98
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
CID 90853890
N-[2-[[4-[(E)-3-[amino(hydroxy)amino]-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl]-3-phenylbutanamide
CID 89311656
(E)-3-[4-[[acetyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 20579514
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 20579304
2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]ethyl N-(cyclopropylmethyl)carbamate
CID 20579313
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl(1H-indol-3-ylmethyl)amino]methyl]phenyl]prop-2-enamide
CID 20579430
N-[(3E)-4-[4-[[2-(1H-indol-3-yl)ethyl-(2-morpholin-4-ylethyl)amino]methyl]phenyl]buta-1,3-dien-2-yl]hydroxylamine
CID 89311643
(E)-3-[4-[[2-(3-cyclopentyl-3-oxopropoxy)ethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N'-propylprop-2-enehydrazide
CID 170703764
3-[4-[[hydroxy-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enal
CID 173170317
(E)-3-[4-[[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]-N-methylprop-2-enamide
CID 167565744
methyl (E)-3-[4-[[2-(1H-indol-3-yl)ethyl-(oxan-4-yl)amino]methyl]phenyl]prop-2-enoate
CID 11122616
2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]ethanol
CID 59737412

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide (CID 142124083) is 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide is CNC(=O)CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)C(C)C)cc1.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide?
The InChIKey is LLICZWZKRMFYSM-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-21(2)27(32)15-14-22-10-12-23(13-11-22)20-31(17-6-9-28(33)29-3)18-16-24-19-30-26-8-5-4-7-25(24)26/h4-5,7-8,10-15,19,21,30H,6,9,16-18,20H2,1-3H3,(H,29,33)/b15-14+.
What are the key properties of 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide?
4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide has a molecular weight of 445.61 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethyl-[[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 142124083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).