2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide

C27H28N6O4S — CID 174495982

IUPAC2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(-c2c(O)[nH]c3ccc(C(=O)Nc4cccnc4)cc23)nc1
InChIInChI=1S/C27H28N6O4S/c1-3-24(33-13-11-32(2)12-14-33)38(36,37)20-7-9-23(29-17-20)25-21-15-18(6-8-22(21)31-27(25)35)26(34)30-19-5-4-10-28-16-19/h3-10,15-17,24,31,35H,1,11-14H2,2H3,(H,30,34)
InChIKeyBSDUTYJKFPUCON-UHFFFAOYSA-N
MW532.63 g/mol
LogP3.12
Rot. Bonds7

About 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide

2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide (PubChem CID 174495982) has the molecular formula C27H28N6O4S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
PubChem CID174495982
Molecular FormulaC27H28N6O4S
Molecular Weight532.63 g/mol
Exact Mass532.19
IUPAC Name2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide
SMILESC=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(-c2c(O)[nH]c3ccc(C(=O)Nc4cccnc4)cc23)nc1
InChIInChI=1S/C27H28N6O4S/c1-3-24(33-13-11-32(2)12-14-33)38(36,37)20-7-9-23(29-17-20)25-21-15-18(6-8-22(21)31-27(25)35)26(34)30-19-5-4-10-28-16-19/h3-10,15-17,24,31,35H,1,11-14H2,2H3,(H,30,34)
InChIKeyBSDUTYJKFPUCON-UHFFFAOYSA-N
XLogP3.12
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.63
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide;hydrochloride
CID 174495981
2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(2-thiophen-2-ylethyl)-1H-indole-5-carboxamide
CID 174495915
2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide
CID 174495881
2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-3-ylmethyl)-1H-indole-5-carboxamide;hydrochloride
CID 174495880
2-hydroxy-N-(2-methoxyphenyl)-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135431694
methyl N-[2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carbonyl]carbamate;hydrochloride
CID 135508512
2-hydroxy-3-[5-[3-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-(pyridin-4-ylmethyl)-1H-indole-5-carboxamide;hydrochloride
CID 174510371
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]-N-propyl-1H-indole-5-carboxamide;hydrochloride
CID 135445222
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-N-(2-sulfamoylethyl)-1H-indole-5-carboxamide
CID 135507566
2-hydroxy-N-[(3-methoxyphenyl)methyl]-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-5-carboxamide
CID 135454983
2-hydroxy-3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]-1H-indole-6-carboxamide
CID 135545456

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The IUPAC name of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide (CID 174495982) is 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide.
What is the SMILES notation for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The canonical SMILES for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide is C=CC(N1CCN(C)CC1)S(=O)(=O)c1ccc(-c2c(O)[nH]c3ccc(C(=O)Nc4cccnc4)cc23)nc1.
What is the InChIKey of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
The InChIKey is BSDUTYJKFPUCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4S/c1-3-24(33-13-11-32(2)12-14-33)38(36,37)20-7-9-23(29-17-20)25-21-15-18(6-8-22(21)31-27(25)35)26(34)30-19-5-4-10-28-16-19/h3-10,15-17,24,31,35H,1,11-14H2,2H3,(H,30,34).
What are the key properties of 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide?
2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide has a molecular weight of 532.63 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[5-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]-2-pyridinyl]-N-pyridin-3-yl-1H-indole-5-carboxamide is sourced from PubChem (CID 174495982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).