4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine

C27H35N3O2S — CID 143627834

IUPAC4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine
SMILESC=C(c1cc(CC)c(O)cc1O)N(CS)c1ccc2c(c1)c1c(n2C)CCCCC1.C=NC
InChIInChI=1S/C25H30N2O2S.C2H5N/c1-4-17-12-20(25(29)14-24(17)28)16(2)27(15-30)18-10-11-23-21(13-18)19-8-6-5-7-9-22(19)26(23)3;1-3-2/h10-14,28-30H,2,4-9,15H2,1,3H3;1H2,2H3
InChIKeyUGVRWBRLEYVZPC-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.10
Rot. Bonds5

About 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine

4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine (PubChem CID 143627834) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine.

Molecular Properties

Compound Name4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine
PubChem CID143627834
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine
SMILESC=C(c1cc(CC)c(O)cc1O)N(CS)c1ccc2c(c1)c1c(n2C)CCCCC1.C=NC
InChIInChI=1S/C25H30N2O2S.C2H5N/c1-4-17-12-20(25(29)14-24(17)28)16(2)27(15-30)18-10-11-23-21(13-18)19-8-6-5-7-9-22(19)26(23)3;1-3-2/h10-14,28-30H,2,4-9,15H2,1,3H3;1H2,2H3
InChIKeyUGVRWBRLEYVZPC-UHFFFAOYSA-N
XLogP6.10
TPSA60.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine with MolForge

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Related Compounds

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9-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
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6-ethylsulfanyl-9-methyl-1,2,3,4-tetrahydrocarbazole
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3-(6-ethyl-1,2,3,4-tetrahydrocarbazol-9-yl)propanoic acid
CID 82502019
methyl 5-ethyl-4-hydroxy-6-(9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-oxo-1H-pyridine-3-carboxylate
CID 71285154
9-butyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83946769
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CID 89219221
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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine?
The IUPAC name of 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine (CID 143627834) is 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine.
What is the SMILES notation for 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine?
The canonical SMILES for 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine is C=C(c1cc(CC)c(O)cc1O)N(CS)c1ccc2c(c1)c1c(n2C)CCCCC1.C=NC.
What is the InChIKey of 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine?
The InChIKey is UGVRWBRLEYVZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2S.C2H5N/c1-4-17-12-20(25(29)14-24(17)28)16(2)27(15-30)18-10-11-23-21(13-18)19-8-6-5-7-9-22(19)26(23)3;1-3-2/h10-14,28-30H,2,4-9,15H2,1,3H3;1H2,2H3.
What are the key properties of 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine?
4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine has a molecular weight of 465.66 g/mol, XLogP of 6.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[1-[(5-methyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indol-2-yl)-(sulfanylmethyl)amino]ethenyl]benzene-1,3-diol;N-methylmethanimine is sourced from PubChem (CID 143627834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).