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

C29H30F3N5O3 — CID 71714973

IUPACmethyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C29H30F3N5O3/c1-40-28(39)20-9-10-21-22(17-20)34-27-24(21)26(33-11-6-14-37-12-3-2-4-13-37)35-23(36-27)16-18-7-5-8-19(15-18)25(38)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,33,34,35,36)
InChIKeyRLENUPAASQNUAH-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.52
Rot. Bonds9

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

methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714973) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714973
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Namemethyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12
InChIInChI=1S/C29H30F3N5O3/c1-40-28(39)20-9-10-21-22(17-20)34-27-24(21)26(33-11-6-14-37-12-3-2-4-13-37)35-23(36-27)16-18-7-5-8-19(15-18)25(38)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,33,34,35,36)
InChIKeyRLENUPAASQNUAH-UHFFFAOYSA-N
XLogP5.52
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714973) is methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1nc(Cc3cccc(C(=O)C(F)(F)F)c3)nc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is RLENUPAASQNUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O3/c1-40-28(39)20-9-10-21-22(17-20)34-27-24(21)26(33-11-6-14-37-12-3-2-4-13-37)35-23(36-27)16-18-7-5-8-19(15-18)25(38)29(30,31)32/h5,7-10,15,17H,2-4,6,11-14,16H2,1H3,(H2,33,34,35,36).
What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 553.59 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperidin-1-ylpropylamino)-2-[[3-(2,2,2-trifluoroacetyl)phenyl]methyl]-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).