tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate

C38H38N4O2 — CID 132819967

IUPACtert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate
SMILESC/C(=N/NC(=O)OC(C)(C)C)C(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C38H38N4O2/c1-27(39-40-37(43)44-38(2,3)4)36(32-25-41(23-28-15-7-5-8-16-28)34-21-13-11-19-30(32)34)33-26-42(24-29-17-9-6-10-18-29)35-22-14-12-20-31(33)35/h5-22,25-26,36H,23-24H2,1-4H3,(H,40,43)/b39-27-
InChIKeyUMLWJSKSWDJNNQ-NOACJBATSA-N
MW582.75 g/mol
LogP8.73
Rot. Bonds8

About tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate

tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate (PubChem CID 132819967) has the molecular formula C38H38N4O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate
PubChem CID132819967
Molecular FormulaC38H38N4O2
Molecular Weight582.75 g/mol
Exact Mass582.30
IUPAC Nametert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate
SMILESC/C(=N/NC(=O)OC(C)(C)C)C(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C38H38N4O2/c1-27(39-40-37(43)44-38(2,3)4)36(32-25-41(23-28-15-7-5-8-16-28)34-21-13-11-19-30(32)34)33-26-42(24-29-17-9-6-10-18-29)35-22-14-12-20-31(33)35/h5-22,25-26,36H,23-24H2,1-4H3,(H,40,43)/b39-27-
InChIKeyUMLWJSKSWDJNNQ-NOACJBATSA-N
XLogP8.73
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate (CID 132819967) is tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate is C/C(=N/NC(=O)OC(C)(C)C)C(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate?
The InChIKey is UMLWJSKSWDJNNQ-NOACJBATSA-N. The full InChI is InChI=1S/C38H38N4O2/c1-27(39-40-37(43)44-38(2,3)4)36(32-25-41(23-28-15-7-5-8-16-28)34-21-13-11-19-30(32)34)33-26-42(24-29-17-9-6-10-18-29)35-22-14-12-20-31(33)35/h5-22,25-26,36H,23-24H2,1-4H3,(H,40,43)/b39-27-.
What are the key properties of tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate?
tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate has a molecular weight of 582.75 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate is sourced from PubChem (CID 132819967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).