ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

C22H29N3O5 — CID 3761803

IUPACethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C22H29N3O5/c1-6-30-20(27)22(4)18-15(14-9-7-8-10-16(14)23-18)11-12-25(22)21(28)24-17(13(2)3)19(26)29-5/h7-10,13,17,23H,6,11-12H2,1-5H3,(H,24,28)
InChIKeyNWEDVUIFUWYRJU-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.71
Rot. Bonds5

About ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate

ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (PubChem CID 3761803) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
PubChem CID3761803
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
SMILESCCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)NC(C(=O)OC)C(C)C
InChIInChI=1S/C22H29N3O5/c1-6-30-20(27)22(4)18-15(14-9-7-8-10-16(14)23-18)11-12-25(22)21(28)24-17(13(2)3)19(26)29-5/h7-10,13,17,23H,6,11-12H2,1-5H3,(H,24,28)
InChIKeyNWEDVUIFUWYRJU-UHFFFAOYSA-N
XLogP2.71
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[(Z)-2-iodobut-2-enyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 56649940
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CID 143235035
ethyl (1S)-2-(2-chloroacetyl)-6-methoxy-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate
CID 42108608
1-(1-ethyl-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indol-2-yl)ethanone
CID 73294070
ethyl (1S)-1-(methylsulfanylmethyl)-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylate
CID 58843650
ethyl (1S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1-carboxylate
CID 101256710
methyl 3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 170405802
3-methyl-2-[[4-methyl-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)pentanoyl]amino]butanoic acid
CID 4835510
2-[(1S,2S,11bS)-1-ethoxycarbonyl-2,11b-dimethyl-3-oxo-1,5,6,11-tetrahydroindolizino[8,7-b]indol-2-yl]acetic acid
CID 101256721
12b-O-ethyl 1-O-methyl 3-(5-chloro-2-hydroxybenzoyl)-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylate
CID 71082768
methyl (2S,3S)-2-[[4-(1H-indole-3-carbonyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 42108624
methyl 2-[(1S)-1-ethyl-2,3,4,9-tetrahydrocarbazol-1-yl]acetate
CID 129405058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The IUPAC name of ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate (CID 3761803) is ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The canonical SMILES for ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is CCOC(=O)C1(C)c2[nH]c3ccccc3c2CCN1C(=O)NC(C(=O)OC)C(C)C.
What is the InChIKey of ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
The InChIKey is NWEDVUIFUWYRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-6-30-20(27)22(4)18-15(14-9-7-8-10-16(14)23-18)11-12-25(22)21(28)24-17(13(2)3)19(26)29-5/h7-10,13,17,23H,6,11-12H2,1-5H3,(H,24,28).
What are the key properties of ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate?
ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-1-methyl-4,9-dihydro-3H-pyrido[3,4-b]indole-1-carboxylate is sourced from PubChem (CID 3761803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).