3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one

C42H54N6O2 — CID 157441743

IUPAC3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2.Cc1cccc2c1C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2
InChIInChI=1S/2C21H27N3O/c1-13-8-6-10-18-20(13)17(21(25)23-18)12-19-14(2)16(15(3)22-19)9-7-11-24(4)5;1-13-8-9-19-17(11-13)18(21(25)23-19)12-20-14(2)16(15(3)22-20)7-6-10-24(4)5/h6,8,10,12,22H,7,9,11H2,1-5H3,(H,23,25);8-9,11-12,22H,6-7,10H2,1-5H3,(H,23,25)
InChIKeyBRTHTRJCDKPPCK-UHFFFAOYSA-N
MW674.93 g/mol
LogP7.85
Rot. Bonds10

About 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one

3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one (PubChem CID 157441743) has the molecular formula C42H54N6O2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
PubChem CID157441743
Molecular FormulaC42H54N6O2
Molecular Weight674.93 g/mol
Exact Mass674.43
IUPAC Name3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2.Cc1cccc2c1C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2
InChIInChI=1S/2C21H27N3O/c1-13-8-6-10-18-20(13)17(21(25)23-18)12-19-14(2)16(15(3)22-19)9-7-11-24(4)5;1-13-8-9-19-17(11-13)18(21(25)23-19)12-20-14(2)16(15(3)22-20)7-6-10-24(4)5/h6,8,10,12,22H,7,9,11H2,1-5H3,(H,23,25);8-9,11-12,22H,6-7,10H2,1-5H3,(H,23,25)
InChIKeyBRTHTRJCDKPPCK-UHFFFAOYSA-N
XLogP7.85
TPSA96.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one (CID 157441743) is 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2.Cc1cccc2c1C(=Cc1[nH]c(C)c(CCCN(C)C)c1C)C(=O)N2.
What is the InChIKey of 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is BRTHTRJCDKPPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H27N3O/c1-13-8-6-10-18-20(13)17(21(25)23-18)12-19-14(2)16(15(3)22-19)9-7-11-24(4)5;1-13-8-9-19-17(11-13)18(21(25)23-19)12-20-14(2)16(15(3)22-20)7-6-10-24(4)5/h6,8,10,12,22H,7,9,11H2,1-5H3,(H,23,25);8-9,11-12,22H,6-7,10H2,1-5H3,(H,23,25).
What are the key properties of 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one?
3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 674.93 g/mol, XLogP of 7.85, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1H-indol-2-one;3-[[4-[3-(dimethylamino)propyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 157441743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).