ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

C23H25N3O4 — CID 54510265

IUPACethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIInChI=1S/C23H25N3O4/c1-5-10-26(11-6-2)22(27)15-8-9-18-16(12-15)20-17(14-29-4)21(23(28)30-7-3)24-13-19(20)25-18/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3
InChIKeyYIPHIITYBJIVIO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.85
Rot. Bonds9

About ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (PubChem CID 54510265) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem CID54510265
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
SMILESC=CCN(CC=C)C(=O)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1
InChIInChI=1S/C23H25N3O4/c1-5-10-26(11-6-2)22(27)15-8-9-18-16(12-15)20-17(14-29-4)21(23(28)30-7-3)24-13-19(20)25-18/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3
InChIKeyYIPHIITYBJIVIO-UHFFFAOYSA-N
XLogP3.85
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-(4-fluorophenyl)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138867
ethyl 6-[2-(dimethylamino)ethoxy]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138880
ethyl 4-(methoxymethyl)-6-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 177138870
ethyl 6-(dimethylcarbamoyl)-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13371564
4-(methoxymethyl)-6-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177138853
ethyl 4-(methoxymethyl)-6-[(4-nitrophenyl)methoxy]-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13392802
ethyl 4-ethyl-6-iodo-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54406749
ethyl 6-hydroxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13134017
ethyl 6-methoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 13133996
ethyl 5-(dipropylamino)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate;molecular hydrogen
CID 177138883
4-(methoxymethyl)-6-phenoxy-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23039420
ethyl 6,7-dimethoxy-4-(2-methoxyethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 54083222

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate (CID 54510265) is ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is C=CCN(CC=C)C(=O)c1ccc2[nH]c3cnc(C(=O)OCC)c(COC)c3c2c1.
What is the InChIKey of ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
The InChIKey is YIPHIITYBJIVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-10-26(11-6-2)22(27)15-8-9-18-16(12-15)20-17(14-29-4)21(23(28)30-7-3)24-13-19(20)25-18/h5-6,8-9,12-13,25H,1-2,7,10-11,14H2,3-4H3.
What are the key properties of ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate?
ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[bis(prop-2-enyl)carbamoyl]-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 54510265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).