3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide

C39H54N6O3 — CID 167604130

IUPAC3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide
SMILESCC(=O)NCC(CN1CCOCC1)Cn1c(C)c(C)c2ccccc21.Cc1c(C)n(CC(CC#N)CN2CCOCC2)c2ccccc12
InChIInChI=1S/C20H29N3O2.C19H25N3O/c1-15-16(2)23(20-7-5-4-6-19(15)20)14-18(12-21-17(3)24)13-22-8-10-25-11-9-22;1-15-16(2)22(19-6-4-3-5-18(15)19)14-17(7-8-20)13-21-9-11-23-12-10-21/h4-7,18H,8-14H2,1-3H3,(H,21,24);3-6,17H,7,9-14H2,1-2H3
InChIKeyKDOGMEIONPROKE-UHFFFAOYSA-N
MW654.90 g/mol
LogP5.46
Rot. Bonds11

About 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide

3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide (PubChem CID 167604130) has the molecular formula C39H54N6O3 and a molecular weight of 654.90 g/mol. Its IUPAC name is 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide.

Molecular Properties

Compound Name3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide
PubChem CID167604130
Molecular FormulaC39H54N6O3
Molecular Weight654.90 g/mol
Exact Mass654.43
IUPAC Name3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide
SMILESCC(=O)NCC(CN1CCOCC1)Cn1c(C)c(C)c2ccccc21.Cc1c(C)n(CC(CC#N)CN2CCOCC2)c2ccccc12
InChIInChI=1S/C20H29N3O2.C19H25N3O/c1-15-16(2)23(20-7-5-4-6-19(15)20)14-18(12-21-17(3)24)13-22-8-10-25-11-9-22;1-15-16(2)22(19-6-4-3-5-18(15)19)14-17(7-8-20)13-21-9-11-23-12-10-21/h4-7,18H,8-14H2,1-3H3,(H,21,24);3-6,17H,7,9-14H2,1-2H3
InChIKeyKDOGMEIONPROKE-UHFFFAOYSA-N
XLogP5.46
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide?
The IUPAC name of 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide (CID 167604130) is 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide.
What is the SMILES notation for 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide?
The canonical SMILES for 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide is CC(=O)NCC(CN1CCOCC1)Cn1c(C)c(C)c2ccccc21.Cc1c(C)n(CC(CC#N)CN2CCOCC2)c2ccccc12.
What is the InChIKey of 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide?
The InChIKey is KDOGMEIONPROKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2.C19H25N3O/c1-15-16(2)23(20-7-5-4-6-19(15)20)14-18(12-21-17(3)24)13-22-8-10-25-11-9-22;1-15-16(2)22(19-6-4-3-5-18(15)19)14-17(7-8-20)13-21-9-11-23-12-10-21/h4-7,18H,8-14H2,1-3H3,(H,21,24);3-6,17H,7,9-14H2,1-2H3.
What are the key properties of 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide?
3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide has a molecular weight of 654.90 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dimethylindol-1-yl)methyl]-4-morpholin-4-ylbutanenitrile;N-[2-[(2,3-dimethylindol-1-yl)methyl]-3-morpholin-4-ylpropyl]acetamide is sourced from PubChem (CID 167604130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).