N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide

C28H30N4O2 — CID 4673799

IUPACN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCCC(C)c1ccc(OCCn2c(C)c(C=NNC(=O)c3ccncc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N4O2/c1-4-20(2)22-9-11-24(12-10-22)34-18-17-32-21(3)26(25-7-5-6-8-27(25)32)19-30-31-28(33)23-13-15-29-16-14-23/h5-16,19-20H,4,17-18H2,1-3H3,(H,31,33)
InChIKeyOXZPLDXHMDUFFM-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.70
Rot. Bonds9

About N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide

N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 4673799) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID4673799
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide
SMILESCCC(C)c1ccc(OCCn2c(C)c(C=NNC(=O)c3ccncc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N4O2/c1-4-20(2)22-9-11-24(12-10-22)34-18-17-32-21(3)26(25-7-5-6-8-27(25)32)19-30-31-28(33)23-13-15-29-16-14-23/h5-16,19-20H,4,17-18H2,1-3H3,(H,31,33)
InChIKeyOXZPLDXHMDUFFM-UHFFFAOYSA-N
XLogP5.70
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659209
N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-4-ethoxybenzamide
CID 17246252
ethyl 2-[3-[(Z)-[(4-ethoxybenzoyl)hydrazinylidene]methyl]-2-methylindol-1-yl]acetate
CID 29148713
N-[(E)-[1-[2-(2,5-dimethylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]benzamide
CID 45146926
4-ethoxy-N-[(E)-(2-methyl-1-propan-2-ylindol-3-yl)methylideneamino]benzamide
CID 17246511
methyl N-[[1-[2-(2-methoxyphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]carbamate
CID 3695535
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]benzimidazol-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 16965757
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
N-[[3-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]benzamide
CID 4039313
1-[[1-[2-(4-tert-butylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]-3-prop-2-enylthiourea
CID 4254228
N-[(E)-[1-(3-phenoxypropyl)indol-3-yl]methylideneamino]pyridine-4-carboxamide
CID 25251365

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide (CID 4673799) is N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide is CCC(C)c1ccc(OCCn2c(C)c(C=NNC(=O)c3ccncc3)c3ccccc32)cc1.
What is the InChIKey of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is OXZPLDXHMDUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-4-20(2)22-9-11-24(12-10-22)34-18-17-32-21(3)26(25-7-5-6-8-27(25)32)19-30-31-28(33)23-13-15-29-16-14-23/h5-16,19-20H,4,17-18H2,1-3H3,(H,31,33).
What are the key properties of N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide?
N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-butan-2-ylphenoxy)ethyl]-2-methylindol-3-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 4673799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).