1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one

C25H22N2O2 — CID 46845735

IUPAC1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
SMILESC#CCC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O2/c1-3-17-25(26-20-13-15-21(29-2)16-14-20)22-11-7-8-12-23(22)27(24(25)28)18-19-9-5-4-6-10-19/h1,4-16,26H,17-18H2,2H3
InChIKeyORGKOFJWDQKYQV-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.57
Rot. Bonds6

About 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one

1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one (PubChem CID 46845735) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one.

Molecular Properties

Compound Name1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
PubChem CID46845735
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one
SMILESC#CCC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C25H22N2O2/c1-3-17-25(26-20-13-15-21(29-2)16-14-20)22-11-7-8-12-23(22)27(24(25)28)18-19-9-5-4-6-10-19/h1,4-16,26H,17-18H2,2H3
InChIKeyORGKOFJWDQKYQV-UHFFFAOYSA-N
XLogP4.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one?
The IUPAC name of 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one (CID 46845735) is 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one.
What is the SMILES notation for 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one?
The canonical SMILES for 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one is C#CCC1(Nc2ccc(OC)cc2)C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one?
The InChIKey is ORGKOFJWDQKYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-3-17-25(26-20-13-15-21(29-2)16-14-20)22-11-7-8-12-23(22)27(24(25)28)18-19-9-5-4-6-10-19/h1,4-16,26H,17-18H2,2H3.
What are the key properties of 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one?
1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-methoxyanilino)-3-prop-2-ynylindol-2-one is sourced from PubChem (CID 46845735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).