2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide

C33H28N6O6 — CID 122425467

IUPAC2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide
SMILESCC(=O)n1cc(NC(=O)NC(C(N)=O)C(=O)c2cn(CCCN3C(=O)c4ccccc4C3=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C33H28N6O6/c1-19(40)39-18-25(23-12-5-7-14-27(23)39)35-33(45)36-28(30(34)42)29(41)24-17-37(26-13-6-4-9-20(24)26)15-8-16-38-31(43)21-10-2-3-11-22(21)32(38)44/h2-7,9-14,17-18,28H,8,15-16H2,1H3,(H2,34,42)(H2,35,36,45)
InChIKeyGIEUGODHCCFVQT-UHFFFAOYSA-N
MW604.62 g/mol
LogP3.80
Rot. Bonds9

About 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide

2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide (PubChem CID 122425467) has the molecular formula C33H28N6O6 and a molecular weight of 604.62 g/mol. Its IUPAC name is 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide.

Molecular Properties

Compound Name2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide
PubChem CID122425467
Molecular FormulaC33H28N6O6
Molecular Weight604.62 g/mol
Exact Mass604.21
IUPAC Name2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide
SMILESCC(=O)n1cc(NC(=O)NC(C(N)=O)C(=O)c2cn(CCCN3C(=O)c4ccccc4C3=O)c3ccccc23)c2ccccc21
InChIInChI=1S/C33H28N6O6/c1-19(40)39-18-25(23-12-5-7-14-27(23)39)35-33(45)36-28(30(34)42)29(41)24-17-37(26-13-6-4-9-20(24)26)15-8-16-38-31(43)21-10-2-3-11-22(21)32(38)44/h2-7,9-14,17-18,28H,8,15-16H2,1H3,(H2,34,42)(H2,35,36,45)
InChIKeyGIEUGODHCCFVQT-UHFFFAOYSA-N
XLogP3.80
TPSA165.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.62
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide?
The IUPAC name of 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide (CID 122425467) is 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide.
What is the SMILES notation for 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide?
The canonical SMILES for 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide is CC(=O)n1cc(NC(=O)NC(C(N)=O)C(=O)c2cn(CCCN3C(=O)c4ccccc4C3=O)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide?
The InChIKey is GIEUGODHCCFVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O6/c1-19(40)39-18-25(23-12-5-7-14-27(23)39)35-33(45)36-28(30(34)42)29(41)24-17-37(26-13-6-4-9-20(24)26)15-8-16-38-31(43)21-10-2-3-11-22(21)32(38)44/h2-7,9-14,17-18,28H,8,15-16H2,1H3,(H2,34,42)(H2,35,36,45).
What are the key properties of 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide?
2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide has a molecular weight of 604.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylindol-3-yl)carbamoylamino]-3-[1-[3-(1,3-dioxoisoindol-2-yl)propyl]indol-3-yl]-3-oxopropanamide is sourced from PubChem (CID 122425467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).