3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile

C23H22N4O3 — CID 10386377

IUPAC3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
SMILESCc1nc2ccc3c(c2o1)OC(CNCCCc1c[nH]c2ccc(C#N)cc12)CO3
InChIInChI=1S/C23H22N4O3/c1-14-27-20-6-7-21-23(22(20)29-14)30-17(13-28-21)12-25-8-2-3-16-11-26-19-5-4-15(10-24)9-18(16)19/h4-7,9,11,17,25-26H,2-3,8,12-13H2,1H3
InChIKeyVFQVVMHNUPDIST-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.85
Rot. Bonds6

About 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile

3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile (PubChem CID 10386377) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
PubChem CID10386377
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile
SMILESCc1nc2ccc3c(c2o1)OC(CNCCCc1c[nH]c2ccc(C#N)cc12)CO3
InChIInChI=1S/C23H22N4O3/c1-14-27-20-6-7-21-23(22(20)29-14)30-17(13-28-21)12-25-8-2-3-16-11-26-19-5-4-15(10-24)9-18(16)19/h4-7,9,11,17,25-26H,2-3,8,12-13H2,1H3
InChIKeyVFQVVMHNUPDIST-UHFFFAOYSA-N
XLogP3.85
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-(5-fluoro-1H-indol-3-yl)-N-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methyl]propan-1-amine
CID 10477388
4-(5-fluoro-1H-indol-3-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
CID 10251508
N-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]-3-(5-fluoro-1H-indol-3-yl)propan-1-amine
CID 10342024
N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
CID 22663118
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
CID 18923886
3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923893
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
(6S)-6-[[[(2S)-8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl]methylamino]methyl]-6,7,8,9-tetrahydro-5H-carbazole-3-carbonitrile;dihydrochloride
CID 69235799
3-[4-(quinolin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10043717
N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
CID 18923906
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
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 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) is 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile is Cc1nc2ccc3c(c2o1)OC(CNCCCc1c[nH]c2ccc(C#N)cc12)CO3.
What is the InChIKey of 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile?
The InChIKey is VFQVVMHNUPDIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-27-20-6-7-21-23(22(20)29-14)30-17(13-28-21)12-25-8-2-3-16-11-26-19-5-4-15(10-24)9-18(16)19/h4-7,9,11,17,25-26H,2-3,8,12-13H2,1H3.
What are the key properties of 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile?
3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methyl-7,8-dihydro-[1,4]dioxino[2,3-g][1,3]benzoxazol-8-yl)methylamino]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10386377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).