2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide

C30H32N4O2 — CID 135415873

IUPAC2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C30H32N4O2/c1-33(2)30(36)23-13-16-26-25(19-23)27(29(35)32-26)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-34-17-7-4-8-18-34/h3,5-6,9-16,19,32,35H,4,7-8,17-18,20H2,1-2H3/b31-28+
InChIKeyWZPARZCPCXKSRR-CCFHIKDMSA-N
MW480.61 g/mol
LogP5.73
Rot. Bonds6

About 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide

2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide (PubChem CID 135415873) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
PubChem CID135415873
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide
SMILESCN(C)C(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1
InChIInChI=1S/C30H32N4O2/c1-33(2)30(36)23-13-16-26-25(19-23)27(29(35)32-26)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-34-17-7-4-8-18-34/h3,5-6,9-16,19,32,35H,4,7-8,17-18,20H2,1-2H3/b31-28+
InChIKeyWZPARZCPCXKSRR-CCFHIKDMSA-N
XLogP5.73
TPSA71.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2H-Indol-2-one, 3-(1,3-dihydro-3-oxo-2H-indol-2-ylidene)-1,3-dihydro-
CID 10177
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
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-N-ethyl-2-hydroxy-1H-indole-6-carboxamide
CID 135467086
MEK inhibitor
CID 135742497
(S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)(1H-indol-2-yl)methanone
CID 45486362
1,2,3,4-Tetrahydropyrido[3,4-b]indole 12
CID 6539927
1,2,3,4-Tetrahydro pyrido[3,4-b]indole 25
CID 6539940
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
(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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?
The IUPAC name of 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide (CID 135415873) is 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide.
What is the SMILES notation for 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?
The canonical SMILES for 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide is CN(C)C(=O)c1ccc2[nH]c(O)c(/C(=N/c3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1.
What is the InChIKey of 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?
The InChIKey is WZPARZCPCXKSRR-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-33(2)30(36)23-13-16-26-25(19-23)27(29(35)32-26)28(22-9-5-3-6-10-22)31-24-14-11-21(12-15-24)20-34-17-7-4-8-18-34/h3,5-6,9-16,19,32,35H,4,7-8,17-18,20H2,1-2H3/b31-28+.
What are the key properties of 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide?
2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide has a molecular weight of 480.61 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N,N-dimethyl-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indole-5-carboxamide is sourced from PubChem (CID 135415873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).