(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

C26H26Br2N6O4S2 — CID 24992505

IUPAC(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O
InChIInChI=1S/C26H26Br2N6O4S2/c27-17-3-1-5-19-23(17)15(13-31-19)11-21(33-37)25(35)29-7-9-39-40-10-8-30-26(36)22(34-38)12-16-14-32-20-6-2-4-18(28)24(16)20/h1-6,13-14,31-32,37-38H,7-12H2,(H,29,35)(H,30,36)/b33-21+,34-22+
InChIKeyLQJLLHDIVZIBNO-WXGDAXOSSA-N
MW710.47 g/mol
LogP5.23
Rot. Bonds13

About (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide

(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (PubChem CID 24992505) has the molecular formula C26H26Br2N6O4S2 and a molecular weight of 710.47 g/mol. Its IUPAC name is (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.

Molecular Properties

Compound Name(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
PubChem CID24992505
Molecular FormulaC26H26Br2N6O4S2
Molecular Weight710.47 g/mol
Exact Mass707.98
IUPAC Name(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
SMILESO=C(NCCSSCCNC(=O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O
InChIInChI=1S/C26H26Br2N6O4S2/c27-17-3-1-5-19-23(17)15(13-31-19)11-21(33-37)25(35)29-7-9-39-40-10-8-30-26(36)22(34-38)12-16-14-32-20-6-2-4-18(28)24(16)20/h1-6,13-14,31-32,37-38H,7-12H2,(H,29,35)(H,30,36)/b33-21+,34-22+
InChIKeyLQJLLHDIVZIBNO-WXGDAXOSSA-N
XLogP5.23
TPSA154.96 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.47
LogP ≤ 55.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(4-methylsulfanylbutyl)propanamide;(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;bis((2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide);(2E)-3-(6-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(7-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(5-methylsulfanylpentyl)propanamide;(2E)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(3-methylsulfanylpropyl)propanamide
CID 172980743
(2Z)-3-(5-bromo-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 90898697
(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
3-(4-bromo-1H-indol-3-yl)propanoic acid
CID 28806342
2-(4-bromo-1H-indol-3-yl)acetaldehyde
CID 117194859
4-bromo-3-[3-(4-bromo-1H-indol-3-yl)-2-nitropropyl]-1H-indole
CID 164612195
(2-methoxycyclopentyl) 2-(4-bromo-1H-indol-3-yl)acetate
CID 71910130
2-(4-bromo-1H-indol-3-yl)acetonitrile
CID 11020839
2-bromo-1-(4-bromo-1H-indol-3-yl)ethanone
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(2E)-3-(5-bromo-5,6-dihydro-1H-indol-3-yl)-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 145493521
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Frequently Asked Questions

What is the IUPAC name of (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The IUPAC name of (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide (CID 24992505) is (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide.
What is the SMILES notation for (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The canonical SMILES for (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is O=C(NCCSSCCNC(=O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O)/C(Cc1c[nH]c2cccc(Br)c12)=N/O.
What is the InChIKey of (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
The InChIKey is LQJLLHDIVZIBNO-WXGDAXOSSA-N. The full InChI is InChI=1S/C26H26Br2N6O4S2/c27-17-3-1-5-19-23(17)15(13-31-19)11-21(33-37)25(35)29-7-9-39-40-10-8-30-26(36)22(34-38)12-16-14-32-20-6-2-4-18(28)24(16)20/h1-6,13-14,31-32,37-38H,7-12H2,(H,29,35)(H,30,36)/b33-21+,34-22+.
What are the key properties of (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide?
(2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide has a molecular weight of 710.47 g/mol, XLogP of 5.23, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(4-bromo-1H-indol-3-yl)-N-[2-[2-[[(2E)-3-(4-bromo-1H-indol-3-yl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide is sourced from PubChem (CID 24992505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).