propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate

C25H37N3O4 — CID 21264337

IUPACpropyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate
SMILESCCCOC(=O)CCOc1cc(CCCN(C)C)c2c(c1)c1c(n2C)CCCC1C(N)=O
InChIInChI=1S/C25H37N3O4/c1-5-13-32-22(29)11-14-31-18-15-17(8-7-12-27(2)3)24-20(16-18)23-19(25(26)30)9-6-10-21(23)28(24)4/h15-16,19H,5-14H2,1-4H3,(H2,26,30)
InChIKeyNYZSAPWJVMMXEY-UHFFFAOYSA-N
MW443.59 g/mol
LogP3.30
Rot. Bonds11

About propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate

propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate (PubChem CID 21264337) has the molecular formula C25H37N3O4 and a molecular weight of 443.59 g/mol. Its IUPAC name is propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate.

Molecular Properties

Compound Namepropyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate
PubChem CID21264337
Molecular FormulaC25H37N3O4
Molecular Weight443.59 g/mol
Exact Mass443.28
IUPAC Namepropyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate
SMILESCCCOC(=O)CCOc1cc(CCCN(C)C)c2c(c1)c1c(n2C)CCCC1C(N)=O
InChIInChI=1S/C25H37N3O4/c1-5-13-32-22(29)11-14-31-18-15-17(8-7-12-27(2)3)24-20(16-18)23-19(25(26)30)9-6-10-21(23)28(24)4/h15-16,19H,5-14H2,1-4H3,(H2,26,30)
InChIKeyNYZSAPWJVMMXEY-UHFFFAOYSA-N
XLogP3.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate with MolForge

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Related Compounds

8-[3-(dimethylamino)propyl]-9-methyl-6-(3-oxo-3-propoxypropoxy)carbazole-4-carboxylic acid
CID 22739576
methyl 2-[[5-carbamoyl-2-(5-cyanopentyl)-9-tetradecyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]acetate
CID 22741206
ethyl 5-(2-amino-6-propoxy-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166125643
4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 18671960
8-[4-(8-decanoyloxyoctoxy)-3-[4-(dimethylamino)butanoyloxymethyl]phenoxy]octyl decanoate
CID 118916477
propyl 3-phenoxypropanoate
CID 43389568
2-[3-[4-(dimethylamino)butanoyloxymethyl]-4-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethoxy]phenoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 130446759
butyl 4-(dimethylamino)butanoate
CID 89434908
2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate
CID 70104121
N-[3-(dimethylamino)propyl]-2-(3-propoxyphenoxy)acetamide
CID 4733113
6-ethoxy-N,N-diethyl-9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57395887
2-(dimethylamino)ethyl 3-pyrrolidin-1-ylpropanoate
CID 131853117

Frequently Asked Questions

What is the IUPAC name of propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate?
The IUPAC name of propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate (CID 21264337) is propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate.
What is the SMILES notation for propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate?
The canonical SMILES for propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate is CCCOC(=O)CCOc1cc(CCCN(C)C)c2c(c1)c1c(n2C)CCCC1C(N)=O.
What is the InChIKey of propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate?
The InChIKey is NYZSAPWJVMMXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4/c1-5-13-32-22(29)11-14-31-18-15-17(8-7-12-27(2)3)24-20(16-18)23-19(25(26)30)9-6-10-21(23)28(24)4/h15-16,19H,5-14H2,1-4H3,(H2,26,30).
What are the key properties of propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate?
propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate has a molecular weight of 443.59 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[[5-carbamoyl-1-[3-(dimethylamino)propyl]-9-methyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]propanoate is sourced from PubChem (CID 21264337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).