6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

C22H28BrN3O3 — CID 118327095

IUPAC6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
SMILESCOC1NC(CO)=CC(C)=C1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C
InChIInChI=1S/C22H28BrN3O3/c1-12(2)26-10-14(4)20-17(7-15(23)8-19(20)26)21(28)24-9-18-13(3)6-16(11-27)25-22(18)29-5/h6-8,10,12,22,25,27H,9,11H2,1-5H3,(H,24,28)
InChIKeyBDWDLFVAPLHKHI-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.79
Rot. Bonds6

About 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide

6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (PubChem CID 118327095) has the molecular formula C22H28BrN3O3 and a molecular weight of 462.39 g/mol. Its IUPAC name is 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
PubChem CID118327095
Molecular FormulaC22H28BrN3O3
Molecular Weight462.39 g/mol
Exact Mass461.13
IUPAC Name6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide
SMILESCOC1NC(CO)=CC(C)=C1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C
InChIInChI=1S/C22H28BrN3O3/c1-12(2)26-10-14(4)20-17(7-15(23)8-19(20)26)21(28)24-9-18-13(3)6-16(11-27)25-22(18)29-5/h6-8,10,12,22,25,27H,9,11H2,1-5H3,(H,24,28)
InChIKeyBDWDLFVAPLHKHI-UHFFFAOYSA-N
XLogP3.79
TPSA75.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The IUPAC name of 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide (CID 118327095) is 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The canonical SMILES for 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is COC1NC(CO)=CC(C)=C1CNC(=O)c1cc(Br)cc2c1c(C)cn2C(C)C.
What is the InChIKey of 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
The InChIKey is BDWDLFVAPLHKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN3O3/c1-12(2)26-10-14(4)20-17(7-15(23)8-19(20)26)21(28)24-9-18-13(3)6-16(11-27)25-22(18)29-5/h6-8,10,12,22,25,27H,9,11H2,1-5H3,(H,24,28).
What are the key properties of 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide?
6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide has a molecular weight of 462.39 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[6-(hydroxymethyl)-2-methoxy-4-methyl-1,2-dihydropyridin-3-yl]methyl]-3-methyl-1-propan-2-ylindole-4-carboxamide is sourced from PubChem (CID 118327095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).