6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

C22H26BrN5O5S — CID 135507572

IUPAC6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
SMILESCOCCNC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(O)[nH]c2cc1Br
InChIInChI=1S/C22H26BrN5O5S/c1-27-6-8-28(9-7-27)34(31,32)14-3-4-18(25-13-14)20-16-11-15(21(29)24-5-10-33-2)17(23)12-19(16)26-22(20)30/h3-4,11-13,26,30H,5-10H2,1-2H3,(H,24,29)
InChIKeyCFYBYUOWAYHPLW-UHFFFAOYSA-N
MW552.45 g/mol
LogP2.01
Rot. Bonds7

About 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide

6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (PubChem CID 135507572) has the molecular formula C22H26BrN5O5S and a molecular weight of 552.45 g/mol. Its IUPAC name is 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
PubChem CID135507572
Molecular FormulaC22H26BrN5O5S
Molecular Weight552.45 g/mol
Exact Mass551.08
IUPAC Name6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
SMILESCOCCNC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(O)[nH]c2cc1Br
InChIInChI=1S/C22H26BrN5O5S/c1-27-6-8-28(9-7-27)34(31,32)14-3-4-18(25-13-14)20-16-11-15(21(29)24-5-10-33-2)17(23)12-19(16)26-22(20)30/h3-4,11-13,26,30H,5-10H2,1-2H3,(H,24,29)
InChIKeyCFYBYUOWAYHPLW-UHFFFAOYSA-N
XLogP2.01
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.45
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-(2-sulfamoylethyl)-1H-indole-5-carboxamide
CID 135507566
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-propyl-1H-indole-5-carboxamide;hydrochloride
CID 135445222
methyl N-[2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carbonyl]carbamate;hydrochloride
CID 135508512
N-(cyanomethyl)-2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135545474
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-6-carboxamide
CID 135545456
2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135454983
2-hydroxy-N-(2-methoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135431694
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carbonitrile
CID 135442674
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide
CID 10367481
3-amino-N-(2-methoxyethyl)-6-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrazine-2-carboxamide;hydrochloride
CID 10367480
6-(azepan-1-ylsulfonyl)-N-(2-methoxyethyl)-2-oxo-1H-quinoline-4-carboxamide
CID 15996678
2-methyl-N-[2-(4-methylphenoxy)ethyl]-5-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875446

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The IUPAC name of 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide (CID 135507572) is 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The canonical SMILES for 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is COCCNC(=O)c1cc2c(-c3ccc(S(=O)(=O)N4CCN(C)CC4)cn3)c(O)[nH]c2cc1Br.
What is the InChIKey of 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
The InChIKey is CFYBYUOWAYHPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O5S/c1-27-6-8-28(9-7-27)34(31,32)14-3-4-18(25-13-14)20-16-11-15(21(29)24-5-10-33-2)17(23)12-19(16)26-22(20)30/h3-4,11-13,26,30H,5-10H2,1-2H3,(H,24,29).
What are the key properties of 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide?
6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide has a molecular weight of 552.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-hydroxy-N-(2-methoxyethyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135507572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).