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

C29H27BrN4O2 — CID 138403097

IUPACtert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H27BrN4O2/c1-29(2,3)36-28(35)34-33-27(18-12-14-19(30)15-13-18)26(22-16-31-24-10-6-4-8-20(22)24)23-17-32-25-11-7-5-9-21(23)25/h4-17,26,31-32H,1-3H3,(H,34,35)/b33-27+
InChIKeyOGEQYGLVHLYJKE-MUGXBBEHSA-N
MW543.47 g/mol
LogP7.47
Rot. Bonds5

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

tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate (PubChem CID 138403097) has the molecular formula C29H27BrN4O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate
PubChem CID138403097
Molecular FormulaC29H27BrN4O2
Molecular Weight543.47 g/mol
Exact Mass542.13
IUPAC Nametert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)N/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C29H27BrN4O2/c1-29(2,3)36-28(35)34-33-27(18-12-14-19(30)15-13-18)26(22-16-31-24-10-6-4-8-20(22)24)23-17-32-25-11-7-5-9-21(23)25/h4-17,26,31-32H,1-3H3,(H,34,35)/b33-27+
InChIKeyOGEQYGLVHLYJKE-MUGXBBEHSA-N
XLogP7.47
TPSA82.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 57.47
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

2-[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]-2-(6-bromo-1H-indol-3-yl)ethanamine
CID 10254385
3-[(3-bromophenyl)-(1H-indol-3-yl)methyl]-1H-indole
CID 72196383
1,3-bis(1H-indol-3-ylmethylideneamino)urea
CID 304881
3,3'-[(4-Bromophenyl)methylene]bis(5-bromo-1h-indole)
CID 11706726
3-[(4-bromophenyl)-(5-iodo-1H-indol-3-yl)methyl]-5-iodo-1H-indole
CID 72196554
(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
tert-butyl 2-(1H-indol-3-ylmethylene)hydrazinecarboxylate
CID 135401437
3,3'-((4-Bromophenyl)methylene)bis(1H-indole)
CID 12117240
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 23584584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate (CID 138403097) is tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate is CC(C)(C)OC(=O)N/N=C(\c1ccc(Br)cc1)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate?
The InChIKey is OGEQYGLVHLYJKE-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H27BrN4O2/c1-29(2,3)36-28(35)34-33-27(18-12-14-19(30)15-13-18)26(22-16-31-24-10-6-4-8-20(22)24)23-17-32-25-11-7-5-9-21(23)25/h4-17,26,31-32H,1-3H3,(H,34,35)/b33-27+.
What are the key properties of tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate?
tert-butyl N-[(Z)-[1-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate has a molecular weight of 543.47 g/mol, XLogP of 7.47, 5 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-(4-bromophenyl)-2,2-bis(1H-indol-3-yl)ethylidene]amino]carbamate is sourced from PubChem (CID 138403097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).