tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate

C31H31BrN4O2 — CID 138403102

IUPACtert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate
SMILESCc1ccc2[nH]cc(C(/C(=N\NC(=O)OC(C)(C)C)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1
InChIInChI=1S/C31H31BrN4O2/c1-18-6-12-26-22(14-18)24(16-33-26)28(25-17-34-27-13-7-19(2)15-23(25)27)29(20-8-10-21(32)11-9-20)35-36-30(37)38-31(3,4)5/h6-17,28,33-34H,1-5H3,(H,36,37)/b35-29-
InChIKeyHSWFJFYWJBRAHP-MJPNWULPSA-N
MW571.52 g/mol
LogP8.09
Rot. Bonds5

About tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate

tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate (PubChem CID 138403102) 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(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate
PubChem CID138403102
Molecular FormulaC31H31BrN4O2
Molecular Weight571.52 g/mol
Exact Mass570.16
IUPAC Nametert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate
SMILESCc1ccc2[nH]cc(C(/C(=N\NC(=O)OC(C)(C)C)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1
InChIInChI=1S/C31H31BrN4O2/c1-18-6-12-26-22(14-18)24(16-33-26)28(25-17-34-27-13-7-19(2)15-23(25)27)29(20-8-10-21(32)11-9-20)35-36-30(37)38-31(3,4)5/h6-17,28,33-34H,1-5H3,(H,36,37)/b35-29-
InChIKeyHSWFJFYWJBRAHP-MJPNWULPSA-N
XLogP8.09
TPSA82.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 58.09
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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Related Compounds

(NE)-N-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]hydroxylamine
CID 118732554
(NE)-N-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]hydroxylamine
CID 132819964
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
3,3'-((4-Bromophenyl)methylene)bis(1H-indole)
CID 12117240
Ethyl (4-(bis(5-bromo-1H-indol-3-yl)methyl)phenyl)thioureaoate (3h)
CID 91937825
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
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 N-[2,2-bis(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 398033
tert-butyl N-[2,2-bis(1H-indol-3-yl)ethyl]carbamate
CID 402818
3-[(4-bromophenyl)-(5-cyano-1H-indol-3-yl)methyl]-1H-indole-5-carbonitrile
CID 118718086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate (CID 138403102) is tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate is Cc1ccc2[nH]cc(C(/C(=N\NC(=O)OC(C)(C)C)c3ccc(Br)cc3)c3c[nH]c4ccc(C)cc34)c2c1.
What is the InChIKey of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate?
The InChIKey is HSWFJFYWJBRAHP-MJPNWULPSA-N. The full InChI is InChI=1S/C31H31BrN4O2/c1-18-6-12-26-22(14-18)24(16-33-26)28(25-17-34-27-13-7-19(2)15-23(25)27)29(20-8-10-21(32)11-9-20)35-36-30(37)38-31(3,4)5/h6-17,28,33-34H,1-5H3,(H,36,37)/b35-29-.
What are the key properties of tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate?
tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate has a molecular weight of 571.52 g/mol, XLogP of 8.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[1-(4-bromophenyl)-2,2-bis(5-methyl-1H-indol-3-yl)ethylidene]amino]carbamate is sourced from PubChem (CID 138403102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).