3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile

C23H22N4O2 — CID 46225264

IUPAC3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIInChI=1S/C23H22N4O2/c24-10-14-3-5-20-18(8-14)15(11-26-20)2-1-7-25-17-9-19-21(29-13-17)6-4-16-12-27-23(28)22(16)19/h3-6,8,11,17,25-26H,1-2,7,9,12-13H2,(H,27,28)
InChIKeyRQESDRFAXQLNBU-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.81
Rot. Bonds5

About 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile

3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile (PubChem CID 46225264) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile
PubChem CID46225264
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1
InChIInChI=1S/C23H22N4O2/c24-10-14-3-5-20-18(8-14)15(11-26-20)2-1-7-25-17-9-19-21(29-13-17)6-4-16-12-27-23(28)22(16)19/h3-6,8,11,17,25-26H,1-2,7,9,12-13H2,(H,27,28)
InChIKeyRQESDRFAXQLNBU-UHFFFAOYSA-N
XLogP2.81
TPSA89.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[cyclopropylmethyl-[(8R)-1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl]amino]propyl]-1H-indole-5-carbonitrile
CID 69067572
8-[3-(5,7-difluoro-1H-indol-3-yl)propylamino]-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 69072143
N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 11845452
3-[3-[cyclopropylmethyl-(6-fluoro-1-oxo-2,3,4,8,9,10-hexahydropyrano[2,3-h]isoquinolin-9-yl)amino]propyl]-1H-indole-5-carbonitrile
CID 69071210
(3R)-3-[3-(1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 59804386
3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
CID 10386377
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
(3S)-8-chloro-3-[3-(5-fluoro-1H-indol-3-yl)propylamino]-3,4-dihydro-2H-chromene-5-carboxamide
CID 25139653
8-fluoro-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-5-methoxy-3,4-dihydro-2H-chromen-3-amine;hydrochloride
CID 25138737
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
8-nitroso-3,7,8,9-tetrahydro-2H-pyrano[2,3-g]isoindol-1-one
CID 89207872
(3S)-3-[3-(5-cyano-1H-indol-3-yl)propyl-cyclobutylamino]-8-fluoro-3,4-dihydro-2H-chromene-5-carboxamide
CID 25138744

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile (CID 46225264) is 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCNC3COc4ccc5c(c4C3)C(=O)NC5)c2c1.
What is the InChIKey of 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile?
The InChIKey is RQESDRFAXQLNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-10-14-3-5-20-18(8-14)15(11-26-20)2-1-7-25-17-9-19-21(29-13-17)6-4-16-12-27-23(28)22(16)19/h3-6,8,11,17,25-26H,1-2,7,9,12-13H2,(H,27,28).
What are the key properties of 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile?
3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1-oxo-3,7,8,9-tetrahydro-2H-pyrano[3,2-e]isoindol-8-yl)amino]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 46225264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).