2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

C28H29FN4O5S — CID 90701019

IUPAC2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccc(CC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-32(2)14-15-33(39(3,37)38)22-11-9-21(10-12-22)30-27(19-6-4-18(5-7-19)16-25(34)35)26-23-13-8-20(29)17-24(23)31-28(26)36/h4-13,17,26H,14-16H2,1-3H3,(H,31,36)(H,34,35)/b30-27+
InChIKeyKTWNSMNHNBRJSQ-KDJFERLWSA-N
MW552.63 g/mol
LogP3.64
Rot. Bonds10

About 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid

2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (PubChem CID 90701019) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
PubChem CID90701019
Molecular FormulaC28H29FN4O5S
Molecular Weight552.63 g/mol
Exact Mass552.18
IUPAC Name2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid
SMILESCN(C)CCN(c1ccc(/N=C(\c2ccc(CC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O
InChIInChI=1S/C28H29FN4O5S/c1-32(2)14-15-33(39(3,37)38)22-11-9-21(10-12-22)30-27(19-6-4-18(5-7-19)16-25(34)35)26-23-13-8-20(29)17-24(23)31-28(26)36/h4-13,17,26H,14-16H2,1-3H3,(H,31,36)(H,34,35)/b30-27+
InChIKeyKTWNSMNHNBRJSQ-KDJFERLWSA-N
XLogP3.64
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.63
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid (CID 90701019) is 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is CN(C)CCN(c1ccc(/N=C(\c2ccc(CC(=O)O)cc2)C2C(=O)Nc3cc(F)ccc32)cc1)S(C)(=O)=O.
What is the InChIKey of 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
The InChIKey is KTWNSMNHNBRJSQ-KDJFERLWSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c1-32(2)14-15-33(39(3,37)38)22-11-9-21(10-12-22)30-27(19-6-4-18(5-7-19)16-25(34)35)26-23-13-8-20(29)17-24(23)31-28(26)36/h4-13,17,26H,14-16H2,1-3H3,(H,31,36)(H,34,35)/b30-27+.
What are the key properties of 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid?
2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid has a molecular weight of 552.63 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)carbonimidoyl]phenyl]acetic acid is sourced from PubChem (CID 90701019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).