1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine

C24H28N4O — CID 70832903

IUPAC1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine
SMILESCOC(C)c1cc(Nc2ccc(NCCC3=CNC4C=CC=CC34)cc2)ccn1
InChIInChI=1S/C24H28N4O/c1-17(29-2)24-15-21(12-14-26-24)28-20-9-7-19(8-10-20)25-13-11-18-16-27-23-6-4-3-5-22(18)23/h3-10,12,14-17,22-23,25,27H,11,13H2,1-2H3,(H,26,28)
InChIKeyDXVXIBGOGCZCFZ-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.93
Rot. Bonds8

About 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine

1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine (PubChem CID 70832903) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine
PubChem CID70832903
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine
SMILESCOC(C)c1cc(Nc2ccc(NCCC3=CNC4C=CC=CC34)cc2)ccn1
InChIInChI=1S/C24H28N4O/c1-17(29-2)24-15-21(12-14-26-24)28-20-9-7-19(8-10-20)25-13-11-18-16-27-23-6-4-3-5-22(18)23/h3-10,12,14-17,22-23,25,27H,11,13H2,1-2H3,(H,26,28)
InChIKeyDXVXIBGOGCZCFZ-UHFFFAOYSA-N
XLogP4.93
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine?
The IUPAC name of 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine (CID 70832903) is 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine is COC(C)c1cc(Nc2ccc(NCCC3=CNC4C=CC=CC34)cc2)ccn1.
What is the InChIKey of 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine?
The InChIKey is DXVXIBGOGCZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-17(29-2)24-15-21(12-14-26-24)28-20-9-7-19(8-10-20)25-13-11-18-16-27-23-6-4-3-5-22(18)23/h3-10,12,14-17,22-23,25,27H,11,13H2,1-2H3,(H,26,28).
What are the key properties of 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine?
1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine has a molecular weight of 388.52 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3a,7a-dihydro-1H-indol-3-yl)ethyl]-4-N-[2-(1-methoxyethyl)-4-pyridinyl]benzene-1,4-diamine is sourced from PubChem (CID 70832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).