4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide

C31H42N4O2 — CID 58525782

IUPAC4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide
SMILESCN(C(=O)CCC(Nc1cc(Oc2cccc3[nH]ccc23)ccc1N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H42N4O2/c1-35(23-11-6-3-7-12-23)31(36)18-17-27(22-9-4-2-5-10-22)34-29-21-24(15-16-26(29)32)37-30-14-8-13-28-25(30)19-20-33-28/h8,13-16,19-23,27,33-34H,2-7,9-12,17-18,32H2,1H3
InChIKeyZGRZQHQANWXYEH-UHFFFAOYSA-N
MW502.70 g/mol
LogP7.47
Rot. Bonds9

About 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide

4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide (PubChem CID 58525782) has the molecular formula C31H42N4O2 and a molecular weight of 502.70 g/mol. Its IUPAC name is 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide.

Molecular Properties

Compound Name4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide
PubChem CID58525782
Molecular FormulaC31H42N4O2
Molecular Weight502.70 g/mol
Exact Mass502.33
IUPAC Name4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide
SMILESCN(C(=O)CCC(Nc1cc(Oc2cccc3[nH]ccc23)ccc1N)C1CCCCC1)C1CCCCC1
InChIInChI=1S/C31H42N4O2/c1-35(23-11-6-3-7-12-23)31(36)18-17-27(22-9-4-2-5-10-22)34-29-21-24(15-16-26(29)32)37-30-14-8-13-28-25(30)19-20-33-28/h8,13-16,19-23,27,33-34H,2-7,9-12,17-18,32H2,1H3
InChIKeyZGRZQHQANWXYEH-UHFFFAOYSA-N
XLogP7.47
TPSA83.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide?
The IUPAC name of 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide (CID 58525782) is 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide.
What is the SMILES notation for 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide?
The canonical SMILES for 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide is CN(C(=O)CCC(Nc1cc(Oc2cccc3[nH]ccc23)ccc1N)C1CCCCC1)C1CCCCC1.
What is the InChIKey of 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide?
The InChIKey is ZGRZQHQANWXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O2/c1-35(23-11-6-3-7-12-23)31(36)18-17-27(22-9-4-2-5-10-22)34-29-21-24(15-16-26(29)32)37-30-14-8-13-28-25(30)19-20-33-28/h8,13-16,19-23,27,33-34H,2-7,9-12,17-18,32H2,1H3.
What are the key properties of 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide?
4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide has a molecular weight of 502.70 g/mol, XLogP of 7.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(1H-indol-4-yloxy)anilino]-N,4-dicyclohexyl-N-methylbutanamide is sourced from PubChem (CID 58525782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).