ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate

C31H36N4O4 — CID 2044850

IUPACethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)c12
InChIInChI=1S/C31H36N4O4/c1-6-39-31(37)27-19(3)33(4)23-12-13-25(38-5)29(28(23)27)32-26(36)17-34-14-15-35-22-11-10-18(2)16-21(22)20-8-7-9-24(34)30(20)35/h10-13,16,24H,6-9,14-15,17H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyGNWYAYMHOMYHHK-XMMPIXPASA-N
MW528.65 g/mol
LogP5.27
Rot. Bonds6

About ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate

ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate (PubChem CID 2044850) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate
PubChem CID2044850
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC Nameethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)c12
InChIInChI=1S/C31H36N4O4/c1-6-39-31(37)27-19(3)33(4)23-12-13-25(38-5)29(28(23)27)32-26(36)17-34-14-15-35-22-11-10-18(2)16-21(22)20-8-7-9-24(34)30(20)35/h10-13,16,24H,6-9,14-15,17H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyGNWYAYMHOMYHHK-XMMPIXPASA-N
XLogP5.27
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 7707436
ethyl 4-[[2-(4-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 3740678
2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25426113
1-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propan-2-one
CID 873090
ethyl 4-[[2-[(1S,5R)-3,3-dimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 98176866
(5S)-12-methyl-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 1040358
ethyl 4-[[2-[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409760
ethyl 4-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 1409761
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetamide
CID 135708350
[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 26415520
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioic S-acid
CID 87629077
N,N-diethyl-2-[(5S)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]ethanamine
CID 746848

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate?
The IUPAC name of ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate (CID 2044850) is ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate?
The canonical SMILES for ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCn4c5c(c6cc(C)ccc64)CCC[C@H]53)c12.
What is the InChIKey of ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate?
The InChIKey is GNWYAYMHOMYHHK-XMMPIXPASA-N. The full InChI is InChI=1S/C31H36N4O4/c1-6-39-31(37)27-19(3)33(4)23-12-13-25(38-5)29(28(23)27)32-26(36)17-34-14-15-35-22-11-10-18(2)16-21(22)20-8-7-9-24(34)30(20)35/h10-13,16,24H,6-9,14-15,17H2,1-5H3,(H,32,36)/t24-/m1/s1.
What are the key properties of ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate?
ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-1,2-dimethyl-4-[[2-[(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]acetyl]amino]indole-3-carboxylate is sourced from PubChem (CID 2044850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).