3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

C29H33N5O4S — CID 135399982

IUPAC3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H33N5O4S/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35)/b31-27+
InChIKeyIUOWYMYHZQSXEU-TVKQRKNISA-N
MW547.68 g/mol
LogP4.12
Rot. Bonds10

About 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide

3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 135399982) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
PubChem CID135399982
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC Name3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C29H33N5O4S/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35)/b31-27+
InChIKeyIUOWYMYHZQSXEU-TVKQRKNISA-N
XLogP4.12
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nintedanib
CID 135423438
Nintedanib carboxylic acid
CID 135461425
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135467086
Nintedanib esylate
CID 135476717
MEK inhibitor
CID 135742497
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
methyl 2-hydroxy-3-[N-[4-[(2S)-2-[(4-methylpiperazin-1-yl)methyl]-5-oxopyrrolidin-1-yl]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylate
CID 136299435
(Z)-3-(((3-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindoline-6-carboxamide
CID 135398492
3-Z-[1-(4-(N-(3-dimethylamino-propyl)-N-acetyl-amino)-anilino)-1-phenyl-methylene]-6-methoxycarbonyl-2-indolinone
CID 135405065
(3Z)-2,3-Dihydro-N,N-dimethyl-2-oxo-3-[phenyl[[4-(1-piperidinylmethyl)phenyl]amino]methylene]-1H-indole-5-carboxamide
CID 135415873
3-[[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]iminomethyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135422347
N-ethyl-2-hydroxy-3-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1H-indole-6-carboxamide
CID 135424663

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The IUPAC name of 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (CID 135399982) is 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The canonical SMILES for 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The InChIKey is IUOWYMYHZQSXEU-TVKQRKNISA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35)/b31-27+.
What are the key properties of 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 135399982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).