tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate

C24H31N3O3 — CID 153402793

IUPACtert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate
SMILESCNc1cccn(Cc2cc3c(CC(C)C)cccc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H31N3O3/c1-16(2)13-17-9-7-11-21-19(17)14-18(27(21)23(29)30-24(3,4)5)15-26-12-8-10-20(25-6)22(26)28/h7-12,14,16,25H,13,15H2,1-6H3
InChIKeyYCJLLKCOHWWOSY-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate

tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate (PubChem CID 153402793) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate
PubChem CID153402793
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Nametert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate
SMILESCNc1cccn(Cc2cc3c(CC(C)C)cccc3n2C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C24H31N3O3/c1-16(2)13-17-9-7-11-21-19(17)14-18(27(21)23(29)30-24(3,4)5)15-26-12-8-10-20(25-6)22(26)28/h7-12,14,16,25H,13,15H2,1-6H3
InChIKeyYCJLLKCOHWWOSY-UHFFFAOYSA-N
XLogP4.87
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate (CID 153402793) is tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate is CNc1cccn(Cc2cc3c(CC(C)C)cccc3n2C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate?
The InChIKey is YCJLLKCOHWWOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16(2)13-17-9-7-11-21-19(17)14-18(27(21)23(29)30-24(3,4)5)15-26-12-8-10-20(25-6)22(26)28/h7-12,14,16,25H,13,15H2,1-6H3.
What are the key properties of tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate?
tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate has a molecular weight of 409.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(methylamino)-2-oxo-1-pyridinyl]methyl]-4-(2-methylpropyl)indole-1-carboxylate is sourced from PubChem (CID 153402793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).