N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine

C26H29N3O — CID 135383414

IUPACN-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1cccc(-c2cc(-n3cc(CNCC(C)C)c4ccccc43)c(C)cn2)c1
InChIInChI=1S/C26H29N3O/c1-18(2)14-27-16-21-17-29(25-11-6-5-10-23(21)25)26-13-24(28-15-19(26)3)20-8-7-9-22(12-20)30-4/h5-13,15,17-18,27H,14,16H2,1-4H3
InChIKeyKRRYUYQXCUJXNA-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.76
Rot. Bonds7

About N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine

N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 135383414) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID135383414
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC NameN-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine
SMILESCOc1cccc(-c2cc(-n3cc(CNCC(C)C)c4ccccc43)c(C)cn2)c1
InChIInChI=1S/C26H29N3O/c1-18(2)14-27-16-21-17-29(25-11-6-5-10-23(21)25)26-13-24(28-15-19(26)3)20-8-7-9-22(12-20)30-4/h5-13,15,17-18,27H,14,16H2,1-4H3
InChIKeyKRRYUYQXCUJXNA-UHFFFAOYSA-N
XLogP5.76
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine (CID 135383414) is N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine is COc1cccc(-c2cc(-n3cc(CNCC(C)C)c4ccccc43)c(C)cn2)c1.
What is the InChIKey of N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is KRRYUYQXCUJXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18(2)14-27-16-21-17-29(25-11-6-5-10-23(21)25)26-13-24(28-15-19(26)3)20-8-7-9-22(12-20)30-4/h5-13,15,17-18,27H,14,16H2,1-4H3.
What are the key properties of N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine?
N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 399.54 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-methoxyphenyl)-5-methyl-4-pyridinyl]indol-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 135383414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).