1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide

C28H31N3O — CID 142102961

IUPAC1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Cc3c4ccccc4n4c(C)cc(C)nc34)cc2)CCCCC1
InChIInChI=1S/C28H31N3O/c1-19-17-20(2)31-25-10-6-5-9-23(25)24(26(31)30-19)18-21-11-13-22(14-12-21)28(27(32)29-3)15-7-4-8-16-28/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32)
InChIKeyLXDSFYSHQVBZRC-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.64
Rot. Bonds4

About 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide

1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 142102961) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide
PubChem CID142102961
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide
SMILESCNC(=O)C1(c2ccc(Cc3c4ccccc4n4c(C)cc(C)nc34)cc2)CCCCC1
InChIInChI=1S/C28H31N3O/c1-19-17-20(2)31-25-10-6-5-9-23(25)24(26(31)30-19)18-21-11-13-22(14-12-21)28(27(32)29-3)15-7-4-8-16-28/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32)
InChIKeyLXDSFYSHQVBZRC-UHFFFAOYSA-N
XLogP5.64
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide (CID 142102961) is 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide is CNC(=O)C1(c2ccc(Cc3c4ccccc4n4c(C)cc(C)nc34)cc2)CCCCC1.
What is the InChIKey of 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is LXDSFYSHQVBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-19-17-20(2)31-25-10-6-5-9-23(25)24(26(31)30-19)18-21-11-13-22(14-12-21)28(27(32)29-3)15-7-4-8-16-28/h5-6,9-14,17H,4,7-8,15-16,18H2,1-3H3,(H,29,32).
What are the key properties of 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide?
1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-dimethylpyrimido[1,2-a]indol-10-yl)methyl]phenyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 142102961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).