tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate

C31H31BrN4O2 — CID 138403104

IUPACtert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate
SMILESCn1cc(C(/C(=N\NC(=O)OC(C)(C)C)c2ccc(Br)cc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C31H31BrN4O2/c1-31(2,3)38-30(37)34-33-29(20-14-16-21(32)17-15-20)28(24-18-35(4)26-12-8-6-10-22(24)26)25-19-36(5)27-13-9-7-11-23(25)27/h6-19,28H,1-5H3,(H,34,37)/b33-29-
InChIKeyZZDPTQHXHQDTMO-IYOYZZHUSA-N
MW571.52 g/mol
LogP7.49
Rot. Bonds5

About tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate

tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate (PubChem CID 138403104) has the molecular formula C31H31BrN4O2 and a molecular weight of 571.52 g/mol. Its IUPAC name is tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate
PubChem CID138403104
Molecular FormulaC31H31BrN4O2
Molecular Weight571.52 g/mol
Exact Mass570.16
IUPAC Nametert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate
SMILESCn1cc(C(/C(=N\NC(=O)OC(C)(C)C)c2ccc(Br)cc2)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C31H31BrN4O2/c1-31(2,3)38-30(37)34-33-29(20-14-16-21(32)17-15-20)28(24-18-35(4)26-12-8-6-10-22(24)26)25-19-36(5)27-13-9-7-11-23(25)27/h6-19,28H,1-5H3,(H,34,37)/b33-29-
InChIKeyZZDPTQHXHQDTMO-IYOYZZHUSA-N
XLogP7.49
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 57.49
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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Related Compounds

1-(3-(4-bromophenyl)-5-(1-methyl-1H-indol-3-yl)-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 3649891
tert-butyl N-[(Z)-1,1-bis(1-benzylindol-3-yl)propan-2-ylideneamino]carbamate
CID 132819967
tert-butyl N-[(Z)-1,1-bis(1-methylindol-3-yl)propan-2-ylideneamino]carbamate
CID 134130176
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
(NE)-N-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]hydroxylamine
CID 118732555
tert-butyl N-[(Z)-1,1-bis(5-bromo-1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 132819969
tert-butyl N-[(Z)-1,1-bis(1H-indol-3-yl)propan-2-ylideneamino]carbamate
CID 134130549
tert-butyl 7-bromo-5H-pyrido[4,3-b]indole-5-carboxylate
CID 117977465
tert-butyl N-[2,2-bis(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 398033
1H-Indole, 3,3'-[(4-bromophenyl)methylene]bis[1-methyl-
CID 10873657
tert-butyl N-[2-(6-bromo-1-prop-2-enylindol-3-yl)ethyl]carbamate
CID 101729693
tert-butyl N-[2-[6-bromo-1-(3-methylbut-2-enyl)indol-3-yl]ethyl]carbamate
CID 135073818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate (CID 138403104) is tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate is Cn1cc(C(/C(=N\NC(=O)OC(C)(C)C)c2ccc(Br)cc2)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate?
The InChIKey is ZZDPTQHXHQDTMO-IYOYZZHUSA-N. The full InChI is InChI=1S/C31H31BrN4O2/c1-31(2,3)38-30(37)34-33-29(20-14-16-21(32)17-15-20)28(24-18-35(4)26-12-8-6-10-22(24)26)25-19-36(5)27-13-9-7-11-23(25)27/h6-19,28H,1-5H3,(H,34,37)/b33-29-.
What are the key properties of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate?
tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate has a molecular weight of 571.52 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(1-methylindol-3-yl)ethylidene]amino]carbamate is sourced from PubChem (CID 138403104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).