acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole

C30H30N8O2 — CID 71516826

IUPACacetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole
SMILESCC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1
InChIInChI=1S/C28H26N8.C2H4O2/c1-7-29-26(30-8-1)19-5-3-17-11-24(35-22(17)13-19)21-15-33-28(34-16-21)25-12-18-4-6-20(14-23(18)36-25)27-31-9-2-10-32-27;1-2(3)4/h3-6,11-16,35-36H,1-2,7-10H2,(H,29,30)(H,31,32);1H3,(H,3,4)
InChIKeyBRGLWNFTZAWEEF-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.34
Rot. Bonds4

About acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole

acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole (PubChem CID 71516826) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole.

Molecular Properties

Compound Nameacetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole
PubChem CID71516826
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Nameacetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole
SMILESCC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1
InChIInChI=1S/C28H26N8.C2H4O2/c1-7-29-26(30-8-1)19-5-3-17-11-24(35-22(17)13-19)21-15-33-28(34-16-21)25-12-18-4-6-20(14-23(18)36-25)27-31-9-2-10-32-27;1-2(3)4/h3-6,11-16,35-36H,1-2,7-10H2,(H,29,30)(H,31,32);1H3,(H,3,4)
InChIKeyBRGLWNFTZAWEEF-UHFFFAOYSA-N
XLogP4.34
TPSA143.44 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole?
The IUPAC name of acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole (CID 71516826) is acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole.
What is the SMILES notation for acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole?
The canonical SMILES for acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole is CC(=O)O.c1cc2cc(-c3cnc(-c4cc5ccc(C6=NCCCN6)cc5[nH]4)nc3)[nH]c2cc1C1=NCCCN1.
What is the InChIKey of acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole?
The InChIKey is BRGLWNFTZAWEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8.C2H4O2/c1-7-29-26(30-8-1)19-5-3-17-11-24(35-22(17)13-19)21-15-33-28(34-16-21)25-12-18-4-6-20(14-23(18)36-25)27-31-9-2-10-32-27;1-2(3)4/h3-6,11-16,35-36H,1-2,7-10H2,(H,29,30)(H,31,32);1H3,(H,3,4).
What are the key properties of acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole?
acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole has a molecular weight of 534.62 g/mol, XLogP of 4.34, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-[2-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-1H-indol-2-yl]pyrimidin-5-yl]-1H-indole is sourced from PubChem (CID 71516826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).