methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C22H26N4O3 — CID 57393760

IUPACmethyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nccc(OC)n2)CCCC1
InChIInChI=1S/C22H26N4O3/c1-28-20-10-12-24-22(25-20)23-11-5-13-26-18-7-4-3-6-16(18)17-14-15(21(27)29-2)8-9-19(17)26/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,23,24,25)
InChIKeyVLHBKNGYHQBKQZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.61
Rot. Bonds7

About methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57393760) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57393760
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNc2nccc(OC)n2)CCCC1
InChIInChI=1S/C22H26N4O3/c1-28-20-10-12-24-22(25-20)23-11-5-13-26-18-7-4-3-6-16(18)17-14-15(21(27)29-2)8-9-19(17)26/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,23,24,25)
InChIKeyVLHBKNGYHQBKQZ-UHFFFAOYSA-N
XLogP3.61
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57393760) is methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNc2nccc(OC)n2)CCCC1.
What is the InChIKey of methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is VLHBKNGYHQBKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-28-20-10-12-24-22(25-20)23-11-5-13-26-18-7-4-3-6-16(18)17-14-15(21(27)29-2)8-9-19(17)26/h8-10,12,14H,3-7,11,13H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-[(4-methoxypyrimidin-2-yl)amino]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57393760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).