1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate

C28H36N4O4 — CID 53327300

IUPAC1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate
SMILESCCOC(=O)C(C)/N=C(\[O-])OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C28H36N4O4/c1-6-35-27(33)21(4)30-28(34)36-18-32(5)14-12-26-24(17-32)23-15-19(2)7-10-25(23)31(26)13-11-22-9-8-20(3)29-16-22/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3
InChIKeyFAOGDGFKXTYTCH-UHFFFAOYSA-N
MW492.62 g/mol
LogP3.04
Rot. Bonds8

About 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate

1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate (PubChem CID 53327300) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate.

Molecular Properties

Compound Name1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate
PubChem CID53327300
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate
SMILESCCOC(=O)C(C)/N=C(\[O-])OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1
InChIInChI=1S/C28H36N4O4/c1-6-35-27(33)21(4)30-28(34)36-18-32(5)14-12-26-24(17-32)23-15-19(2)7-10-25(23)31(26)13-11-22-9-8-20(3)29-16-22/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3
InChIKeyFAOGDGFKXTYTCH-UHFFFAOYSA-N
XLogP3.04
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate?
The IUPAC name of 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate (CID 53327300) is 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate.
What is the SMILES notation for 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate?
The canonical SMILES for 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate is CCOC(=O)C(C)/N=C(\[O-])OC[N+]1(C)CCc2c(c3cc(C)ccc3n2CCc2ccc(C)nc2)C1.
What is the InChIKey of 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate?
The InChIKey is FAOGDGFKXTYTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-6-35-27(33)21(4)30-28(34)36-18-32(5)14-12-26-24(17-32)23-15-19(2)7-10-25(23)31(26)13-11-22-9-8-20(3)29-16-22/h7-10,15-16,21H,6,11-14,17-18H2,1-5H3.
What are the key properties of 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate?
1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate has a molecular weight of 492.62 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,8-dimethyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-ium-2-yl]methoxy]-N-(1-ethoxy-1-oxopropan-2-yl)methanimidate is sourced from PubChem (CID 53327300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).