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

C31H35N5O3 — CID 135467126

IUPAC3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H35N5O3/c1-5-32-30(38)23-12-17-26-27(20-23)34-31(39)28(26)29(22-10-7-6-8-11-22)33-24-13-15-25(16-14-24)36(21(2)37)19-9-18-35(3)4/h6-8,10-17,20,34,39H,5,9,18-19H2,1-4H3,(H,32,38)/b33-29+
InChIKeyPWUFEYFJFNHJQY-XPXRSFDGSA-N
MW525.65 g/mol
LogP5.10
Rot. Bonds10

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

3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 135467126) has the molecular formula C31H35N5O3 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
PubChem CID135467126
Molecular FormulaC31H35N5O3
Molecular Weight525.65 g/mol
Exact Mass525.27
IUPAC Name3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C31H35N5O3/c1-5-32-30(38)23-12-17-26-27(20-23)34-31(39)28(26)29(22-10-7-6-8-11-22)33-24-13-15-25(16-14-24)36(21(2)37)19-9-18-35(3)4/h6-8,10-17,20,34,39H,5,9,18-19H2,1-4H3,(H,32,38)/b33-29+
InChIKeyPWUFEYFJFNHJQY-XPXRSFDGSA-N
XLogP5.10
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
N-((1R)-3-(4-Hydroxyphenyl)-1-methylpropyl)-2-(2-phenyl-1H-indol-3-YL)acetamide
CID 16750040
Nintedanib esylate
CID 135476717
MEK inhibitor
CID 135742497
6-Vinylindirubin
CID 135421128
(Z)-3-(3-(((4-((dimethylamino)methyl)phenyl)amino)(phenyl)methylene)-2-oxoindolin-6-yl)-N-ethylpropiolamide
CID 135567102
(Z)-N-Ethyl-N-methyl-2-oxo-3-(phenyl((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)indoline-6-carboxamide
CID 135837779
N-(4-(4-hydroxyphenyl)butan-2-yl)-2-(2-phenyl-1H-indol-3-yl)acetamide
CID 44439807
US10266491, Example 37
CID 130362292
US10266491, Example 4
CID 130362493
3-[N-[4-[2-(dimethylamino)ethyl-methylsulfonylamino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135399982

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The IUPAC name of 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (CID 135467126) is 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The canonical SMILES for 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The InChIKey is PWUFEYFJFNHJQY-XPXRSFDGSA-N. The full InChI is InChI=1S/C31H35N5O3/c1-5-32-30(38)23-12-17-26-27(20-23)34-31(39)28(26)29(22-10-7-6-8-11-22)33-24-13-15-25(16-14-24)36(21(2)37)19-9-18-35(3)4/h6-8,10-17,20,34,39H,5,9,18-19H2,1-4H3,(H,32,38)/b33-29+.
What are the key properties of 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[acetyl-[3-(dimethylamino)propyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 135467126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).