N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

C21H23N3O — CID 123838502

IUPACN-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-3-21(25)24-17-10-8-16(9-11-17)14-22-13-12-18-15(2)23-20-7-5-4-6-19(18)20/h3-11,22-23H,1,12-14H2,2H3,(H,24,25)
InChIKeyWEMLZDGKRQKEDH-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.93
Rot. Bonds7

About N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide

N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 123838502) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID123838502
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC NameN-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H23N3O/c1-3-21(25)24-17-10-8-16(9-11-17)14-22-13-12-18-15(2)23-20-7-5-4-6-19(18)20/h3-11,22-23H,1,12-14H2,2H3,(H,24,25)
InChIKeyWEMLZDGKRQKEDH-UHFFFAOYSA-N
XLogP3.93
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate
CID 158441021
(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N',N'-dipropylprop-2-enehydrazide
CID 155539715
methyl (E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enoate;oxalic acid
CID 134521573
1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
2-(2-methyl-1H-indol-3-yl)-N-(pyridin-3-ylmethyl)ethanamine
CID 2049800
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-nitrophenyl]prop-2-enamide
CID 20579387
N-(chloromethyl)-2-(2-methyl-1H-indol-3-yl)ethanamine
CID 115263355

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide (CID 123838502) is N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is WEMLZDGKRQKEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-3-21(25)24-17-10-8-16(9-11-17)14-22-13-12-18-15(2)23-20-7-5-4-6-19(18)20/h3-11,22-23H,1,12-14H2,2H3,(H,24,25).
What are the key properties of N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide?
N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 333.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123838502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).