4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide

C20H19N3O2 — CID 158596420

IUPAC4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide
SMILESC=C(CN)C(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1
InChIInChI=1S/C20H19N3O2/c1-12(11-21)18(24)10-13-3-2-4-14(9-13)15-5-6-17(20(22)25)19-16(15)7-8-23-19/h2-9,23H,1,10-11,21H2,(H2,22,25)
InChIKeyHVBWZPTYUAQEDV-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.56
Rot. Bonds6

About 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide

4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide (PubChem CID 158596420) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide
PubChem CID158596420
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide
SMILESC=C(CN)C(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1
InChIInChI=1S/C20H19N3O2/c1-12(11-21)18(24)10-13-3-2-4-14(9-13)15-5-6-17(20(22)25)19-16(15)7-8-23-19/h2-9,23H,1,10-11,21H2,(H2,22,25)
InChIKeyHVBWZPTYUAQEDV-UHFFFAOYSA-N
XLogP2.56
TPSA101.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.56
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

4-[4-(aminomethyl)phenyl]-1H-indole-7-carboxamide;1H-azet-2-one
CID 174783814
4-[2-(2-oxobut-3-enyl)-4-pyridinyl]-1H-indole-7-carboxamide
CID 161253252
4-[3-[[(Z)-but-2-enoyl]amino]phenyl]-1H-indole-7-carboxamide
CID 141436482
4-[3-[buta-1,3-dien-2-yl(cyclopentylmethyl)amino]phenyl]-1H-indole-7-carboxamide
CID 138641428
4-[5-(1-methoxyethenyl)-3-pyridinyl]-1H-indole-7-carboxamide
CID 163634647
4-(3-aminophenyl)-2-(2-hydroxyethyl)-1H-indole-7-carboxamide;2-(2-hydroxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
CID 159286254
2-(2-ethoxyethyl)-4-[3-(2-oxobut-3-enyl)phenyl]-1H-indole-7-carboxamide
CID 147575132
3-[3-(2-methylprop-2-enyl)phenyl]benzamide
CID 143169964
4-(3-aminophenyl)-2-ethoxy-1H-indole-7-carboxamide
CID 174783811
azane;1H-indole-7-carboxamide
CID 174982702
2-phenyl-1H-pyrrole-3-carboxamide
CID 57029978
2-[3-(1H-indol-4-yl)phenyl]-1-(2,2,5-trimethyl-1,3-dioxan-5-yl)ethanone
CID 158378446

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide (CID 158596420) is 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide is C=C(CN)C(=O)Cc1cccc(-c2ccc(C(N)=O)c3[nH]ccc23)c1.
What is the InChIKey of 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide?
The InChIKey is HVBWZPTYUAQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-12(11-21)18(24)10-13-3-2-4-14(9-13)15-5-6-17(20(22)25)19-16(15)7-8-23-19/h2-9,23H,1,10-11,21H2,(H2,22,25).
What are the key properties of 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide?
4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(aminomethyl)-2-oxobut-3-enyl]phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 158596420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).