tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate

C26H29N3O2 — CID 69270139

IUPACtert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(c1ccncc1)c1cccc2c1NCC2
InChIInChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29(18-19-8-5-4-6-9-19)24(21-12-15-27-16-13-21)22-11-7-10-20-14-17-28-23(20)22/h4-13,15-16,24,28H,14,17-18H2,1-3H3
InChIKeyVHYYSFULOPHEPK-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.58
Rot. Bonds5

About tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate

tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate (PubChem CID 69270139) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate
PubChem CID69270139
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Nametert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C(c1ccncc1)c1cccc2c1NCC2
InChIInChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29(18-19-8-5-4-6-9-19)24(21-12-15-27-16-13-21)22-11-7-10-20-14-17-28-23(20)22/h4-13,15-16,24,28H,14,17-18H2,1-3H3
InChIKeyVHYYSFULOPHEPK-UHFFFAOYSA-N
XLogP5.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate (CID 69270139) is tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C(c1ccncc1)c1cccc2c1NCC2.
What is the InChIKey of tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate?
The InChIKey is VHYYSFULOPHEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-26(2,3)31-25(30)29(18-19-8-5-4-6-9-19)24(21-12-15-27-16-13-21)22-11-7-10-20-14-17-28-23(20)22/h4-13,15-16,24,28H,14,17-18H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate?
tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate has a molecular weight of 415.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2,3-dihydro-1H-indol-7-yl(pyridin-4-yl)methyl]carbamate is sourced from PubChem (CID 69270139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).