tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

C24H28N4O3 — CID 58720123

IUPACtert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O3/c1-5-16(27-23(30)31-24(2,3)4)22(29)28-19-13-9-6-10-15(19)14-20(28)21-25-17-11-7-8-12-18(17)26-21/h6-13,16,20H,5,14H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyNXGBTXMKCXGBTQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58720123) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58720123
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Nametert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O3/c1-5-16(27-23(30)31-24(2,3)4)22(29)28-19-13-9-6-10-15(19)14-20(28)21-25-17-11-7-8-12-18(17)26-21/h6-13,16,20H,5,14H2,1-4H3,(H,25,26)(H,27,30)
InChIKeyNXGBTXMKCXGBTQ-UHFFFAOYSA-N
XLogP4.50
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate (CID 58720123) is tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC(C)(C)C)C(=O)N1c2ccccc2CC1c1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is NXGBTXMKCXGBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-5-16(27-23(30)31-24(2,3)4)22(29)28-19-13-9-6-10-15(19)14-20(28)21-25-17-11-7-8-12-18(17)26-21/h6-13,16,20H,5,14H2,1-4H3,(H,25,26)(H,27,30).
What are the key properties of tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 420.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(1H-benzimidazol-2-yl)-2,3-dihydroindol-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58720123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).