tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate

C30H31N3O2 — CID 58276503

IUPACtert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(-c3cnc[nH]3)c2)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C30H31N3O2/c1-30(2,3)35-29(34)33(27-16-24-7-4-5-8-25(24)17-27)19-21-11-13-22(14-12-21)23-9-6-10-26(15-23)28-18-31-20-32-28/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,31,32)
InChIKeyXPXZZFWPENIINX-UHFFFAOYSA-N
MW465.60 g/mol
LogP6.65
Rot. Bonds5

About tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate

tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate (PubChem CID 58276503) has the molecular formula C30H31N3O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate
PubChem CID58276503
Molecular FormulaC30H31N3O2
Molecular Weight465.60 g/mol
Exact Mass465.24
IUPAC Nametert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(-c3cnc[nH]3)c2)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C30H31N3O2/c1-30(2,3)35-29(34)33(27-16-24-7-4-5-8-25(24)17-27)19-21-11-13-22(14-12-21)23-9-6-10-26(15-23)28-18-31-20-32-28/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,31,32)
InChIKeyXPXZZFWPENIINX-UHFFFAOYSA-N
XLogP6.65
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate (CID 58276503) is tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(-c2cccc(-c3cnc[nH]3)c2)cc1)C1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate?
The InChIKey is XPXZZFWPENIINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2/c1-30(2,3)35-29(34)33(27-16-24-7-4-5-8-25(24)17-27)19-21-11-13-22(14-12-21)23-9-6-10-26(15-23)28-18-31-20-32-28/h4-15,18,20,27H,16-17,19H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate?
tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate has a molecular weight of 465.60 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 58276503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).