tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate

C28H31N3O3 — CID 170075763

IUPACtert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
SMILESCNC(=O)c1c(CN(C)C(=O)OC(C)(C)C)n(C)c2cc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C28H31N3O3/c1-28(2,3)34-27(33)30(5)17-24-25(26(32)29-4)22-15-14-19(16-23(22)31(24)6)21-13-9-11-18-10-7-8-12-20(18)21/h7-16H,17H2,1-6H3,(H,29,32)
InChIKeyLUJZLMIKVMOIBD-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate (PubChem CID 170075763) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
PubChem CID170075763
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Nametert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate
SMILESCNC(=O)c1c(CN(C)C(=O)OC(C)(C)C)n(C)c2cc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C28H31N3O3/c1-28(2,3)34-27(33)30(5)17-24-25(26(32)29-4)22-15-14-19(16-23(22)31(24)6)21-13-9-11-18-10-7-8-12-20(18)21/h7-16H,17H2,1-6H3,(H,29,32)
InChIKeyLUJZLMIKVMOIBD-UHFFFAOYSA-N
XLogP5.72
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate (CID 170075763) is tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate is CNC(=O)c1c(CN(C)C(=O)OC(C)(C)C)n(C)c2cc(-c3cccc4ccccc34)ccc12.
What is the InChIKey of tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate?
The InChIKey is LUJZLMIKVMOIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-28(2,3)34-27(33)30(5)17-24-25(26(32)29-4)22-15-14-19(16-23(22)31(24)6)21-13-9-11-18-10-7-8-12-20(18)21/h7-16H,17H2,1-6H3,(H,29,32).
What are the key properties of tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate has a molecular weight of 457.57 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-methyl-3-(methylcarbamoyl)-6-naphthalen-1-ylindol-2-yl]methyl]carbamate is sourced from PubChem (CID 170075763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).