tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate

C24H25BrN4O3 — CID 71231510

IUPACtert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-26-19-7-5-4-6-15(17)19)29-22(30)18-12-27-20-9-8-14(25)10-16(18)20/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyCHINLVYOAKINBE-UHFFFAOYSA-N
MW497.39 g/mol
LogP5.41
Rot. Bonds5

About tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 71231510) has the molecular formula C24H25BrN4O3 and a molecular weight of 497.39 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID71231510
Molecular FormulaC24H25BrN4O3
Molecular Weight497.39 g/mol
Exact Mass496.11
IUPAC Nametert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccccc12
InChIInChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-26-19-7-5-4-6-15(17)19)29-22(30)18-12-27-20-9-8-14(25)10-16(18)20/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyCHINLVYOAKINBE-UHFFFAOYSA-N
XLogP5.41
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(Z)-(5-bromo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 5329104
Pyrrollylactam indolinone driv. 16i
CID 5331100
Hamacanthin A
CID 3037568
2-(3-Acetyl-indol-1-yl)-N-[2-(1H-indol-3-yl)-ethyl]-acetamide
CID 1095440
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyridine-4-carboxamide
CID 11245659
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyridine-2-carboxamide
CID 11394601
N-(6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl)pyridine-3-carboxamide
CID 11440112
(7Z)-7-(5-bromo-2-oxo-1H-indol-3-ylidene)-N-[2-(diethylamino)ethyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
CID 59376009
5-bromo-2-fluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72704299
5-bromo-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]-N-(2-phenylethyl)indole-3-carboxamide
CID 146630701
N-benzyl-5-bromo-N-methyl-1-[2-oxo-2-[(1-prop-2-enoylazetidin-3-yl)amino]ethyl]indole-3-carboxamide
CID 146630731
2-[5-bromo-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)indol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 146631214

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate (CID 71231510) is tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NC(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is CHINLVYOAKINBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O3/c1-24(2,3)32-23(31)28-13-21(17-11-26-19-7-5-4-6-15(17)19)29-22(30)18-12-27-20-9-8-14(25)10-16(18)20/h4-12,21,26-27H,13H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 497.39 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 71231510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).