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

C30H33N5O3 — CID 135461100

IUPAC3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H33N5O3/c1-5-31-29(37)22-11-16-25-26(19-22)33-30(38)27(25)28(21-9-7-6-8-10-21)32-23-12-14-24(15-13-23)35(20(2)36)18-17-34(3)4/h6-16,19,33,38H,5,17-18H2,1-4H3,(H,31,37)/b32-28+
InChIKeyLKCDWAZOLZDYNS-VEWQFJOQSA-N
MW511.63 g/mol
LogP4.71
Rot. Bonds9

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

3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (PubChem CID 135461100) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
PubChem CID135461100
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1
InChIInChI=1S/C30H33N5O3/c1-5-31-29(37)22-11-16-25-26(19-22)33-30(38)27(25)28(21-9-7-6-8-10-21)32-23-12-14-24(15-13-23)35(20(2)36)18-17-34(3)4/h6-16,19,33,38H,5,17-18H2,1-4H3,(H,31,37)/b32-28+
InChIKeyLKCDWAZOLZDYNS-VEWQFJOQSA-N
XLogP4.71
TPSA101.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The IUPAC name of 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide (CID 135461100) is 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide.
What is the SMILES notation for 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The canonical SMILES for 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)C(C)=O)cc3)c3ccccc3)c(O)[nH]c2c1.
What is the InChIKey of 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
The InChIKey is LKCDWAZOLZDYNS-VEWQFJOQSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-5-31-29(37)22-11-16-25-26(19-22)33-30(38)27(25)28(21-9-7-6-8-10-21)32-23-12-14-24(15-13-23)35(20(2)36)18-17-34(3)4/h6-16,19,33,38H,5,17-18H2,1-4H3,(H,31,37)/b32-28+.
What are the key properties of 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide?
3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[acetyl-[2-(dimethylamino)ethyl]amino]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide is sourced from PubChem (CID 135461100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).