tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate

C24H24Br2N4O2 — CID 132819969

IUPACtert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
SMILESC/C(=N/NC(=O)OC(C)(C)C)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H24Br2N4O2/c1-13(29-30-23(31)32-24(2,3)4)22(18-11-27-20-7-5-14(25)9-16(18)20)19-12-28-21-8-6-15(26)10-17(19)21/h5-12,22,27-28H,1-4H3,(H,30,31)/b29-13-
InChIKeyXEGLCBDFFIPPCW-DBFSUHOCSA-N
MW560.29 g/mol
LogP7.21
Rot. Bonds4

About tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate

tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate (PubChem CID 132819969) has the molecular formula C24H24Br2N4O2 and a molecular weight of 560.29 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
PubChem CID132819969
Molecular FormulaC24H24Br2N4O2
Molecular Weight560.29 g/mol
Exact Mass558.03
IUPAC Nametert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
SMILESC/C(=N/NC(=O)OC(C)(C)C)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C24H24Br2N4O2/c1-13(29-30-23(31)32-24(2,3)4)22(18-11-27-20-7-5-14(25)9-16(18)20)19-12-28-21-8-6-15(26)10-17(19)21/h5-12,22,27-28H,1-4H3,(H,30,31)/b29-13-
InChIKeyXEGLCBDFFIPPCW-DBFSUHOCSA-N
XLogP7.21
TPSA82.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.29
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate (CID 132819969) is tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate is C/C(=N/NC(=O)OC(C)(C)C)C(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate?
The InChIKey is XEGLCBDFFIPPCW-DBFSUHOCSA-N. The full InChI is InChI=1S/C24H24Br2N4O2/c1-13(29-30-23(31)32-24(2,3)4)22(18-11-27-20-7-5-14(25)9-16(18)20)19-12-28-21-8-6-15(26)10-17(19)21/h5-12,22,27-28H,1-4H3,(H,30,31)/b29-13-.
What are the key properties of tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate?
tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate has a molecular weight of 560.29 g/mol, XLogP of 7.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate is sourced from PubChem (CID 132819969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).