[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone

C18H17N3O — CID 137277765

IUPAC[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone
SMILES[H]/N=C(\C)c1c(NC)n(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17N3O/c1-12(19)16-14-10-6-7-11-15(14)21(17(16)20-2)18(22)13-8-4-3-5-9-13/h3-11,19-20H,1-2H3/b19-12+
InChIKeyHTWHIXGHFVDRFO-XDHOZWIPSA-N
MW291.35 g/mol
LogP3.76
Rot. Bonds3

About [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone

[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone (PubChem CID 137277765) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone
PubChem CID137277765
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone
SMILES[H]/N=C(\C)c1c(NC)n(C(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C18H17N3O/c1-12(19)16-14-10-6-7-11-15(14)21(17(16)20-2)18(22)13-8-4-3-5-9-13/h3-11,19-20H,1-2H3/b19-12+
InChIKeyHTWHIXGHFVDRFO-XDHOZWIPSA-N
XLogP3.76
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone?
The IUPAC name of [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone (CID 137277765) is [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone.
What is the SMILES notation for [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone?
The canonical SMILES for [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone is [H]/N=C(\C)c1c(NC)n(C(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone?
The InChIKey is HTWHIXGHFVDRFO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12(19)16-14-10-6-7-11-15(14)21(17(16)20-2)18(22)13-8-4-3-5-9-13/h3-11,19-20H,1-2H3/b19-12+.
What are the key properties of [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone?
[3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone has a molecular weight of 291.35 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethanimidoyl-2-(methylamino)indol-1-yl]-phenylmethanone is sourced from PubChem (CID 137277765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).