5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one

C16H19ClN2O — CID 175274726

IUPAC5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one
SMILESC=C=CC1C(=O)N(CCCN(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C16H19ClN2O/c1-4-6-13-14-11-12(17)7-8-15(14)19(16(13)20)10-5-9-18(2)3/h6-8,11,13H,1,5,9-10H2,2-3H3
InChIKeyJZSOTFPEEPKCKH-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.06
Rot. Bonds5

About 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one

5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one (PubChem CID 175274726) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one.

Molecular Properties

Compound Name5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one
PubChem CID175274726
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one
SMILESC=C=CC1C(=O)N(CCCN(C)C)c2ccc(Cl)cc21
InChIInChI=1S/C16H19ClN2O/c1-4-6-13-14-11-12(17)7-8-15(14)19(16(13)20)10-5-9-18(2)3/h6-8,11,13H,1,5,9-10H2,2-3H3
InChIKeyJZSOTFPEEPKCKH-UHFFFAOYSA-N
XLogP3.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one?
The IUPAC name of 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one (CID 175274726) is 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one.
What is the SMILES notation for 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one?
The canonical SMILES for 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one is C=C=CC1C(=O)N(CCCN(C)C)c2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one?
The InChIKey is JZSOTFPEEPKCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-6-13-14-11-12(17)7-8-15(14)19(16(13)20)10-5-9-18(2)3/h6-8,11,13H,1,5,9-10H2,2-3H3.
What are the key properties of 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one?
5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one has a molecular weight of 290.79 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[3-(dimethylamino)propyl]-3-propa-1,2-dienyl-3H-indol-2-one is sourced from PubChem (CID 175274726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).