3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

C29H31N5O3 — CID 139688082

IUPAC3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCC(N)CCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H31N5O3/c1-17(30)11-12-25(35)22(31)13-14-34-16-21(19-8-4-6-10-24(19)34)27-26(28(36)32-29(27)37)20-15-33(2)23-9-5-3-7-18(20)23/h3-10,15-17,22H,11-14,30-31H2,1-2H3,(H,32,36,37)
InChIKeyAPPZUGNFEMUUMH-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.11
Rot. Bonds9

About 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione

3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 139688082) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID139688082
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCC(N)CCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C29H31N5O3/c1-17(30)11-12-25(35)22(31)13-14-34-16-21(19-8-4-6-10-24(19)34)27-26(28(36)32-29(27)37)20-15-33(2)23-9-5-3-7-18(20)23/h3-10,15-17,22H,11-14,30-31H2,1-2H3,(H,32,36,37)
InChIKeyAPPZUGNFEMUUMH-UHFFFAOYSA-N
XLogP3.11
TPSA125.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 139688082) is 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CC(N)CCC(=O)C(N)CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is APPZUGNFEMUUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-17(30)11-12-25(35)22(31)13-14-34-16-21(19-8-4-6-10-24(19)34)27-26(28(36)32-29(27)37)20-15-33(2)23-9-5-3-7-18(20)23/h3-10,15-17,22H,11-14,30-31H2,1-2H3,(H,32,36,37).
What are the key properties of 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 497.60 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,7-diamino-4-oxooctyl)indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 139688082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).