methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C27H30FN5O2 — CID 71714970

IUPACmethyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C27H30FN5O2/c1-35-27(34)19-9-10-21-22(17-19)30-26-24(21)25(29-11-6-14-33-12-3-2-4-13-33)31-23(32-26)16-18-7-5-8-20(28)15-18/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,29,30,31,32)
InChIKeyCVFBNPBDMIQURL-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.92
Rot. Bonds8

About methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714970) has the molecular formula C27H30FN5O2 and a molecular weight of 475.57 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714970
Molecular FormulaC27H30FN5O2
Molecular Weight475.57 g/mol
Exact Mass475.24
IUPAC Namemethyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C27H30FN5O2/c1-35-27(34)19-9-10-21-22(17-19)30-26-24(21)25(29-11-6-14-33-12-3-2-4-13-33)31-23(32-26)16-18-7-5-8-20(28)15-18/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,29,30,31,32)
InChIKeyCVFBNPBDMIQURL-UHFFFAOYSA-N
XLogP4.92
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714970) is methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(F)c3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is CVFBNPBDMIQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O2/c1-35-27(34)19-9-10-21-22(17-19)30-26-24(21)25(29-11-6-14-33-12-3-2-4-13-33)31-23(32-26)16-18-7-5-8-20(28)15-18/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,29,30,31,32).
What are the key properties of methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 475.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).