methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H27N3O5 — CID 57392041

IUPACmethyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C23H27N3O5/c1-28-20-14-21(29-2)25-23(24-20)31-12-6-11-26-18-8-5-4-7-16(18)17-13-15(22(27)30-3)9-10-19(17)26/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyJVFJARZNYVJFJI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.58
Rot. Bonds8

About methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57392041) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57392041
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namemethyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(OC)cc(OC)n2)CCCC1
InChIInChI=1S/C23H27N3O5/c1-28-20-14-21(29-2)25-23(24-20)31-12-6-11-26-18-8-5-4-7-16(18)17-13-15(22(27)30-3)9-10-19(17)26/h9-10,13-14H,4-8,11-12H2,1-3H3
InChIKeyJVFJARZNYVJFJI-UHFFFAOYSA-N
XLogP3.58
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44192212
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N,N-dimethyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193527
Isopropyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 44193528
9-[3-[(4,6-dimethoxypyrimidin-2-yl)amino]propyl]-N-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 44193613
Methyl 9-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57393761
Methyl 9-[3-(6-chloro-2-methyl-pyrimidin-4-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57395482
Methyl 9-[3-[(4-methoxycarbonyl-6-methyl-pyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397330
Methyl 9-[4-[(4,6-dimethoxypyrimidin-2-yl)amino]butyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57397332
Methyl 9-[3-(4,6-diethylpyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57399010
Methyl 9-[3-[(4,6-dimethoxypyrimidin-2-yl)-methyl-amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57400727
Methyl 9-[3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57402504
Methyl 5-methyl-11-(4-methyl-1,4-diazepan-1-yl)indolo[2,3-b]quinoline-9-carboxylate
CID 71699396

Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57392041) is methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCOc2nc(OC)cc(OC)n2)CCCC1.
What is the InChIKey of methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is JVFJARZNYVJFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-28-20-14-21(29-2)25-23(24-20)31-12-6-11-26-18-8-5-4-7-16(18)17-13-15(22(27)30-3)9-10-19(17)26/h9-10,13-14H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(4,6-dimethoxypyrimidin-2-yl)oxypropyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57392041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).