3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide

C20H19N3O2 — CID 175081872

IUPAC3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]cc(C)c23)c1
InChIInChI=1S/C20H19N3O2/c1-11(2)20(25)23-14-6-4-5-13(9-14)15-7-8-16(19(21)24)18-17(15)12(3)10-22-18/h4-10,22H,1H2,2-3H3,(H2,21,24)(H,23,25)
InChIKeyDTBYVARZCQOIGE-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.76
Rot. Bonds4

About 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide

3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide (PubChem CID 175081872) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
PubChem CID175081872
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide
SMILESC=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]cc(C)c23)c1
InChIInChI=1S/C20H19N3O2/c1-11(2)20(25)23-14-6-4-5-13(9-14)15-7-8-16(19(21)24)18-17(15)12(3)10-22-18/h4-10,22H,1H2,2-3H3,(H2,21,24)(H,23,25)
InChIKeyDTBYVARZCQOIGE-UHFFFAOYSA-N
XLogP3.76
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(ethenylsulfonylamino)phenyl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 121293857
2-methyl-N-[3-[5-(4-methyl-1,3-oxazol-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 137014786
4-[3-[[(Z)-but-2-enoyl]amino]phenyl]-1H-indole-7-carboxamide
CID 141436482
[3-(2-methylprop-2-enoylamino)phenyl]azanium
CID 140585857
N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
4-[2-fluoro-5-(2-methylprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538304
ethyl 4-[3-(2-methylidenebutanoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599597
ethyl 4-[3-(2-fluoroprop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599414
N-(4-methyl-3-phenylphenyl)-2-oxopropanamide
CID 110478364
2-methyl-N-[4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]prop-2-enamide
CID 17171765
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
CID 108746164

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide (CID 175081872) is 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide is C=C(C)C(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]cc(C)c23)c1.
What is the InChIKey of 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide?
The InChIKey is DTBYVARZCQOIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-11(2)20(25)23-14-6-4-5-13(9-14)15-7-8-16(19(21)24)18-17(15)12(3)10-22-18/h4-10,22H,1H2,2-3H3,(H2,21,24)(H,23,25).
What are the key properties of 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide?
3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methylprop-2-enoylamino)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 175081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).