methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate

C23H21N3O4 — CID 102369057

IUPACmethyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C/C=C(/c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C23H21N3O4/c1-30-22(27)12-15-25-13-10-18(16-6-8-17(9-7-16)26(28)29)23-20(11-14-25)19-4-2-3-5-21(19)24-23/h2-10,12,15,24H,11,13-14H2,1H3/b15-12+,18-10-
InChIKeyJBXFWTJLJVGDJH-HPINHASASA-N
MW403.44 g/mol
LogP4.05
Rot. Bonds4

About methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate

methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate (PubChem CID 102369057) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate
PubChem CID102369057
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namemethyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate
SMILESCOC(=O)/C=C/N1C/C=C(/c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c2CC1
InChIInChI=1S/C23H21N3O4/c1-30-22(27)12-15-25-13-10-18(16-6-8-17(9-7-16)26(28)29)23-20(11-14-25)19-4-2-3-5-21(19)24-23/h2-10,12,15,24H,11,13-14H2,1H3/b15-12+,18-10-
InChIKeyJBXFWTJLJVGDJH-HPINHASASA-N
XLogP4.05
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (6E)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,4,5,8-tetrahydro-1H-azonino[5,4-b]indole-7-carboxylate
CID 11824391
3-(4-nitrophenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,10,12,14-pentaene-5-thione
CID 141497770
1-(4-nitrophenyl)-4,9-dihydro-3H-pyrido[3,4-b]indole
CID 11426319
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
(E)-1-[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-phenylprop-2-en-1-one
CID 66993871
methyl (E)-4-(4-nitrophenyl)-4-oxobut-2-enoate
CID 50998306
[(1R)-1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 1219156
[1-(4-nitrophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 23990795
methyl 1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 23883966
methyl 4-oxo-3,6,7,12-tetrahydro-2H-indolo[2,3-a]quinolizine-1-carboxylate
CID 23641083
5-(4-methylphenyl)-3-(4-methylphenyl)sulfonyl-2,6-dihydro-1H-azepino[4,5-b]indole
CID 132849999
(2-methoxy-5-nitrophenyl)-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 18138743

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate (CID 102369057) is methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate is COC(=O)/C=C/N1C/C=C(/c2ccc([N+](=O)[O-])cc2)c2[nH]c3ccccc3c2CC1.
What is the InChIKey of methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate?
The InChIKey is JBXFWTJLJVGDJH-HPINHASASA-N. The full InChI is InChI=1S/C23H21N3O4/c1-30-22(27)12-15-25-13-10-18(16-6-8-17(9-7-16)26(28)29)23-20(11-14-25)19-4-2-3-5-21(19)24-23/h2-10,12,15,24H,11,13-14H2,1H3/b15-12+,18-10-.
What are the key properties of methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate?
methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate has a molecular weight of 403.44 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(5Z)-6-(4-nitrophenyl)-1,2,4,7-tetrahydroazocino[5,4-b]indol-3-yl]prop-2-enoate is sourced from PubChem (CID 102369057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).