1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate

C48H44Br3N5O6 — CID 160853154

IUPAC1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate
SMILESCC(CC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.Cc1ccc2[nH]cc(C(=O)C(=O)CC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C27H28BrN3O4.C21H16Br2N2O2/c1-15-5-7-22-18(9-15)21(14-30-22)25(33)24(32)10-16(12-31-26(34)35-27(2,3)4)20-13-29-23-8-6-17(28)11-19(20)23;1-11(16-9-24-18-4-2-12(22)7-14(16)18)6-20(26)21(27)17-10-25-19-5-3-13(23)8-15(17)19/h5-9,11,13-14,16,29-30H,10,12H2,1-4H3,(H,31,34);2-5,7-11,24-25H,6H2,1H3
InChIKeySJNHEAOMGFXUAC-UHFFFAOYSA-N
MW1026.62 g/mol
LogP12.29
Rot. Bonds12

About 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate

1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate (PubChem CID 160853154) has the molecular formula C48H44Br3N5O6 and a molecular weight of 1026.62 g/mol. Its IUPAC name is 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate.

Molecular Properties

Compound Name1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate
PubChem CID160853154
Molecular FormulaC48H44Br3N5O6
Molecular Weight1026.62 g/mol
Exact Mass1023.08
IUPAC Name1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate
SMILESCC(CC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.Cc1ccc2[nH]cc(C(=O)C(=O)CC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c2c1
InChIInChI=1S/C27H28BrN3O4.C21H16Br2N2O2/c1-15-5-7-22-18(9-15)21(14-30-22)25(33)24(32)10-16(12-31-26(34)35-27(2,3)4)20-13-29-23-8-6-17(28)11-19(20)23;1-11(16-9-24-18-4-2-12(22)7-14(16)18)6-20(26)21(27)17-10-25-19-5-3-13(23)8-15(17)19/h5-9,11,13-14,16,29-30H,10,12H2,1-4H3,(H,31,34);2-5,7-11,24-25H,6H2,1H3
InChIKeySJNHEAOMGFXUAC-UHFFFAOYSA-N
XLogP12.29
TPSA169.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.62
LogP ≤ 512.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[3-[4-(5-bromo-1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl]carbamate
CID 44453034
1-[5-Bromo-1-[3-[5-bromo-3-(2-oxo-2-pyrrolidin-1-ylacetyl)indol-1-yl]propyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 53248792
2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155562915
2-(5-bromo-1H-indol-3-yl)-N-[1-(5-bromo-1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 71223597
tert-butyl N-[2-[(5-bromo-1H-indole-3-carbonyl)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 71231499
2-(5-bromo-1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 44310770
trifluoromethyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]ethyl]carbamate
CID 171343631
tert-butyl N-[2-benzamido-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[[2-(4-bromophenyl)acetyl]amino]ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(pyridine-3-carbonylamino)ethyl]carbamate;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamate
CID 158851409
4-(5-bromo-1H-indol-3-yl)-1-(4-bromophenyl)hexan-2-one;3-(5-bromo-1H-indol-3-yl)-1-phenylpentan-1-one;3-(5-bromo-1H-indol-3-yl)-1-pyridin-3-ylpentan-1-one;4-(5-bromo-1H-indol-3-yl)-1,1,1-trifluorohexan-2-one
CID 160264377
5-bromo-2,2-bis(1H-indol-3-yl)-1H-indol-3-one
CID 266636
tert-butyl N-[(3S)-5-bromo-3-(5-bromo-1-methylindol-3-yl)-1-methyl-2-oxoindol-3-yl]carbamate
CID 139182666
2-(5-bromo-1H-indol-3-yl)-N-[3-[4-[3-[[2-(5-bromo-1H-indol-3-yl)-2-oxoacetyl]amino]propylamino]butylamino]propyl]-2-oxoacetamide
CID 155562916

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate?
The IUPAC name of 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate (CID 160853154) is 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate.
What is the SMILES notation for 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate?
The canonical SMILES for 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate is CC(CC(=O)C(=O)c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12.Cc1ccc2[nH]cc(C(=O)C(=O)CC(CNC(=O)OC(C)(C)C)c3c[nH]c4ccc(Br)cc34)c2c1.
What is the InChIKey of 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate?
The InChIKey is SJNHEAOMGFXUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O4.C21H16Br2N2O2/c1-15-5-7-22-18(9-15)21(14-30-22)25(33)24(32)10-16(12-31-26(34)35-27(2,3)4)20-13-29-23-8-6-17(28)11-19(20)23;1-11(16-9-24-18-4-2-12(22)7-14(16)18)6-20(26)21(27)17-10-25-19-5-3-13(23)8-15(17)19/h5-9,11,13-14,16,29-30H,10,12H2,1-4H3,(H,31,34);2-5,7-11,24-25H,6H2,1H3.
What are the key properties of 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate?
1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate has a molecular weight of 1026.62 g/mol, XLogP of 12.29, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromo-1H-indol-3-yl)pentane-1,2-dione;tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-5-(5-methyl-1H-indol-3-yl)-4,5-dioxopentyl]carbamate is sourced from PubChem (CID 160853154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).