3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C69H84N10O8 — CID 159070437

IUPAC3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([N+](=O)[O-])c(C)c1C.COc1ccc2[nH]c3c(c2c1C)CCNC3.COc1ccc2[nH]cc(CCN)c2c1C.COc1ccc2[nH]cc(CN(C)C)c2c1C.COc1ccc2[nH]ccc2c1C.[C-]#[N+]Cc1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C13H16N2O.C13H18N2O.C12H12N2O.C12H16N2O.C10H11NO.C9H11NO3/c1-8-12(16-2)4-3-10-13(8)9-5-6-14-7-11(9)15-10;1-9-12(16-4)6-5-11-13(9)10(7-14-11)8-15(2)3;1-8-11(15-3)5-4-10-12(8)9(6-13-2)7-14-10;1-8-11(15-2)4-3-10-12(8)9(5-6-13)7-14-10;1-7-8-5-6-11-9(8)3-4-10(7)12-2;1-6-7(2)9(13-3)5-4-8(6)10(11)12/h3-4,14-15H,5-7H2,1-2H3;5-7,14H,8H2,1-4H3;4-5,7,14H,6H2,1,3H3;3-4,7,14H,5-6,13H2,1-2H3;3-6,11H,1-2H3;4-5H,1-3H3
InChIKeyJZORHLFHMPQQJV-UHFFFAOYSA-N
MW1181.49 g/mol
LogP14.27
Rot. Bonds12

About 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 159070437) has the molecular formula C69H84N10O8 and a molecular weight of 1181.49 g/mol. Its IUPAC name is 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID159070437
Molecular FormulaC69H84N10O8
Molecular Weight1181.49 g/mol
Exact Mass1180.65
IUPAC Name3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1ccc([N+](=O)[O-])c(C)c1C.COc1ccc2[nH]c3c(c2c1C)CCNC3.COc1ccc2[nH]cc(CCN)c2c1C.COc1ccc2[nH]cc(CN(C)C)c2c1C.COc1ccc2[nH]ccc2c1C.[C-]#[N+]Cc1c[nH]c2ccc(OC)c(C)c12
InChIInChI=1S/C13H16N2O.C13H18N2O.C12H12N2O.C12H16N2O.C10H11NO.C9H11NO3/c1-8-12(16-2)4-3-10-13(8)9-5-6-14-7-11(9)15-10;1-9-12(16-4)6-5-11-13(9)10(7-14-11)8-15(2)3;1-8-11(15-3)5-4-10-12(8)9(6-13-2)7-14-10;1-8-11(15-2)4-3-10-12(8)9(5-6-13)7-14-10;1-7-8-5-6-11-9(8)3-4-10(7)12-2;1-6-7(2)9(13-3)5-4-8(6)10(11)12/h3-4,14-15H,5-7H2,1-2H3;5-7,14H,8H2,1-4H3;4-5,7,14H,6H2,1,3H3;3-4,7,14H,5-6,13H2,1-2H3;3-6,11H,1-2H3;4-5H,1-3H3
InChIKeyJZORHLFHMPQQJV-UHFFFAOYSA-N
XLogP14.27
TPSA223.12 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001181.49
LogP ≤ 514.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 159070437) is 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1ccc([N+](=O)[O-])c(C)c1C.COc1ccc2[nH]c3c(c2c1C)CCNC3.COc1ccc2[nH]cc(CCN)c2c1C.COc1ccc2[nH]cc(CN(C)C)c2c1C.COc1ccc2[nH]ccc2c1C.[C-]#[N+]Cc1c[nH]c2ccc(OC)c(C)c12.
What is the InChIKey of 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is JZORHLFHMPQQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C13H18N2O.C12H12N2O.C12H16N2O.C10H11NO.C9H11NO3/c1-8-12(16-2)4-3-10-13(8)9-5-6-14-7-11(9)15-10;1-9-12(16-4)6-5-11-13(9)10(7-14-11)8-15(2)3;1-8-11(15-3)5-4-10-12(8)9(6-13-2)7-14-10;1-8-11(15-2)4-3-10-12(8)9(5-6-13)7-14-10;1-7-8-5-6-11-9(8)3-4-10(7)12-2;1-6-7(2)9(13-3)5-4-8(6)10(11)12/h3-4,14-15H,5-7H2,1-2H3;5-7,14H,8H2,1-4H3;4-5,7,14H,6H2,1,3H3;3-4,7,14H,5-6,13H2,1-2H3;3-6,11H,1-2H3;4-5H,1-3H3.
What are the key properties of 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 1181.49 g/mol, XLogP of 14.27, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(isocyanomethyl)-5-methoxy-4-methyl-1H-indole;1-methoxy-2,3-dimethyl-4-nitrobenzene;5-methoxy-4-methyl-1H-indole;1-(5-methoxy-4-methyl-1H-indol-3-yl)-N,N-dimethylmethanamine;2-(5-methoxy-4-methyl-1H-indol-3-yl)ethanamine;6-methoxy-5-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 159070437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).