(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

C30H38N4O4 — CID 144747649

IUPAC(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC1CN(C(=O)c2cc3ccc(OC)cc3n2C)C1
InChIInChI=1S/C30H38N4O4/c1-7-24-25(29(35)31-12-13-37-5)11-8-20(2)26(24)19-32(3)16-21-17-34(18-21)30(36)28-14-22-9-10-23(38-6)15-27(22)33(28)4/h8-11,14-15,19,21H,2,7,12-13,16-18H2,1,3-6H3,(H,31,35)/b26-19+
InChIKeyDWJNXXNYAIGJLT-LGUFXXKBSA-N
MW518.66 g/mol
LogP1.98
Rot. Bonds10

About (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide

(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747649) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
PubChem CID144747649
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide
SMILESC=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC1CN(C(=O)c2cc3ccc(OC)cc3n2C)C1
InChIInChI=1S/C30H38N4O4/c1-7-24-25(29(35)31-12-13-37-5)11-8-20(2)26(24)19-32(3)16-21-17-34(18-21)30(36)28-14-22-9-10-23(38-6)15-27(22)33(28)4/h8-11,14-15,19,21H,2,7,12-13,16-18H2,1,3-6H3,(H,31,35)/b26-19+
InChIKeyDWJNXXNYAIGJLT-LGUFXXKBSA-N
XLogP1.98
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

(3E)-2-ethyl-3-[[[2-ethyl-5-(5-fluoro-1-methylindol-2-yl)-5-oxopentyl]-methylamino]methylidene]-N-(2-methoxyethyl)-4-methylidenecyclohexa-1,5-diene-1-carboxamide
CID 144747659
N-(2-methoxyethyl)-2-[[1-(6-methoxynaphthalene-2-carbonyl)azetidin-3-yl]methyl]-3,9-dimethyl-3,4-dihydro-2-benzazepine-8-carboxamide
CID 123958783
(2S,4S)-4-amino-1-(6-methoxy-1-methylindole-2-carbonyl)-N-methylpyrrolidine-2-carboxamide
CID 56710618
11-(6-methoxy-1-methylindole-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152557
[(3R)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(6-methoxy-1-methylindol-2-yl)methanone
CID 95120636
6-methoxy-1-methyl-N-[[(6S)-4-methyl-1,4-oxazepan-6-yl]methyl]indole-2-carboxamide
CID 124855535
3-ethyl-7-methoxy-1-methylquinolin-2-one
CID 143543946
[(3R)-1-(6-methoxy-1-methylindole-2-carbonyl)piperidin-3-yl]-naphthalen-1-ylmethanone
CID 25289588
tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 146318904
N-[2-(4-methoxyphenoxy)ethyl]-1,2,5-trimethylpyrrole-3-carboxamide
CID 110691288
tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 150050180
(2S)-N-(2-methoxyethyl)-2-(7-methoxynaphthalen-2-yl)oxypropanamide
CID 8949228

Frequently Asked Questions

What is the IUPAC name of (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide (CID 144747649) is (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is C=c1ccc(C(=O)NCCOC)c(CC)/c1=C/N(C)CC1CN(C(=O)c2cc3ccc(OC)cc3n2C)C1.
What is the InChIKey of (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
The InChIKey is DWJNXXNYAIGJLT-LGUFXXKBSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-7-24-25(29(35)31-12-13-37-5)11-8-20(2)26(24)19-32(3)16-21-17-34(18-21)30(36)28-14-22-9-10-23(38-6)15-27(22)33(28)4/h8-11,14-15,19,21H,2,7,12-13,16-18H2,1,3-6H3,(H,31,35)/b26-19+.
What are the key properties of (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide?
(3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-ethyl-N-(2-methoxyethyl)-3-[[[1-(6-methoxy-1-methylindole-2-carbonyl)azetidin-3-yl]methyl-methylamino]methylidene]-4-methylidenecyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).