2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid

C21H21N3O4 — CID 54050489

IUPAC2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid
SMILESC=CCN(CC(=C)C(=O)O)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1
InChIInChI=1S/C21H21N3O4/c1-4-8-24(12-13(3)20(25)26)14-6-7-17-15(9-14)16-10-18(21(27)28-5-2)22-11-19(16)23-17/h4,6-7,9-11,23H,1,3,5,8,12H2,2H3,(H,25,26)
InChIKeyLSNZCKKPQZYUMS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.53
Rot. Bonds8

About 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid

2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid (PubChem CID 54050489) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid
PubChem CID54050489
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid
SMILESC=CCN(CC(=C)C(=O)O)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1
InChIInChI=1S/C21H21N3O4/c1-4-8-24(12-13(3)20(25)26)14-6-7-17-15(9-14)16-10-18(21(27)28-5-2)22-11-19(16)23-17/h4,6-7,9-11,23H,1,3,5,8,12H2,2H3,(H,25,26)
InChIKeyLSNZCKKPQZYUMS-UHFFFAOYSA-N
XLogP3.53
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid with MolForge

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Related Compounds

ethyl 6-[bis(2-methylprop-2-enyl)amino]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136265
ethyl 6-[3-(diethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136242
propyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10333417
ethyl 7-nitro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037306
ethyl 5-cyano-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13037309
benzyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 12957539
butyl 6-amino-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10401564
2,2,2-trifluoroethyl 9H-pyrido[3,4-b]indole-3-carboxylate
CID 52942145
ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54510265
ethyl 5-[3-(dimethylamino)prop-1-ynyl]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13136243
methyl 6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 6918825
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid (CID 54050489) is 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid is C=CCN(CC(=C)C(=O)O)c1ccc2[nH]c3cnc(C(=O)OCC)cc3c2c1.
What is the InChIKey of 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid?
The InChIKey is LSNZCKKPQZYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-4-8-24(12-13(3)20(25)26)14-6-7-17-15(9-14)16-10-18(21(27)28-5-2)22-11-19(16)23-17/h4,6-7,9-11,23H,1,3,5,8,12H2,2H3,(H,25,26).
What are the key properties of 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid?
2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid has a molecular weight of 379.42 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-ethoxycarbonyl-9H-pyrido[3,4-b]indol-6-yl)-prop-2-enylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 54050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).