2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid

C29H22N2O4 — CID 2930539

IUPAC2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C29H22N2O4/c32-27-25-23-17-8-1-2-9-18(17)24(20-11-4-3-10-19(20)23)26(25)28(33)31(27)22(29(34)35)13-15-14-30-21-12-6-5-7-16(15)21/h1-12,14,22-26,30H,13H2,(H,34,35)
InChIKeyLOOKSXQWHUIKFN-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.06
Rot. Bonds4

About 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid

2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2930539) has the molecular formula C29H22N2O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid
PubChem CID2930539
Molecular FormulaC29H22N2O4
Molecular Weight462.51 g/mol
Exact Mass462.16
IUPAC Name2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O
InChIInChI=1S/C29H22N2O4/c32-27-25-23-17-8-1-2-9-18(17)24(20-11-4-3-10-19(20)23)26(25)28(33)31(27)22(29(34)35)13-15-14-30-21-12-6-5-7-16(15)21/h1-12,14,22-26,30H,13H2,(H,34,35)
InChIKeyLOOKSXQWHUIKFN-UHFFFAOYSA-N
XLogP4.06
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid (CID 2930539) is 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O.
What is the InChIKey of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is LOOKSXQWHUIKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O4/c32-27-25-23-17-8-1-2-9-18(17)24(20-11-4-3-10-19(20)23)26(25)28(33)31(27)22(29(34)35)13-15-14-30-21-12-6-5-7-16(15)21/h1-12,14,22-26,30H,13H2,(H,34,35).
What are the key properties of 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid?
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 462.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2930539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).