N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine

C21H28N6O2 — CID 89176033

IUPACN-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine
SMILESCNCCOc1cc(N2CCOCC2)cc(/C=N/NC2=CNC3C=CC=CC23)n1
InChIInChI=1S/C21H28N6O2/c1-22-6-9-29-21-13-17(27-7-10-28-11-8-27)12-16(25-21)14-24-26-20-15-23-19-5-3-2-4-18(19)20/h2-5,12-15,18-19,22-23,26H,6-11H2,1H3/b24-14+
InChIKeyPEYKMVGZIUDYPZ-ZVHZXABRSA-N
MW396.50 g/mol
LogP1.00
Rot. Bonds8

About N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine

N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine (PubChem CID 89176033) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine.

Molecular Properties

Compound NameN-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine
PubChem CID89176033
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC NameN-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine
SMILESCNCCOc1cc(N2CCOCC2)cc(/C=N/NC2=CNC3C=CC=CC23)n1
InChIInChI=1S/C21H28N6O2/c1-22-6-9-29-21-13-17(27-7-10-28-11-8-27)12-16(25-21)14-24-26-20-15-23-19-5-3-2-4-18(19)20/h2-5,12-15,18-19,22-23,26H,6-11H2,1H3/b24-14+
InChIKeyPEYKMVGZIUDYPZ-ZVHZXABRSA-N
XLogP1.00
TPSA83.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine?
The IUPAC name of N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine (CID 89176033) is N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine.
What is the SMILES notation for N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine?
The canonical SMILES for N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine is CNCCOc1cc(N2CCOCC2)cc(/C=N/NC2=CNC3C=CC=CC23)n1.
What is the InChIKey of N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine?
The InChIKey is PEYKMVGZIUDYPZ-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-22-6-9-29-21-13-17(27-7-10-28-11-8-27)12-16(25-21)14-24-26-20-15-23-19-5-3-2-4-18(19)20/h2-5,12-15,18-19,22-23,26H,6-11H2,1H3/b24-14+.
What are the key properties of N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine?
N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine has a molecular weight of 396.50 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[6-[2-(methylamino)ethoxy]-4-morpholin-4-yl-2-pyridinyl]methylideneamino]-3a,7a-dihydro-1H-indol-3-amine is sourced from PubChem (CID 89176033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).