calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)

C52H49CaN5O8 — CID 159793509

IUPACcalcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)
SMILESO=C(O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.[Ca+2].c1ccc2[nH]ccc2c1
InChIInChI=1S/4C11H11NO2.C8H7N.Ca/c4*13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-4-8-7(3-1)5-6-9-8;/h4*1-4,7,12H,5-6H2,(H,13,14);1-6,9H;/q;;;;;+2/p-2
InChIKeyRTIHTMLYVLXIKD-UHFFFAOYSA-L
MW912.07 g/mol
LogP7.86
Rot. Bonds12

About calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)

calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid) (PubChem CID 159793509) has the molecular formula C52H49CaN5O8 and a molecular weight of 912.07 g/mol. Its IUPAC name is calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid).

Molecular Properties

Compound Namecalcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)
PubChem CID159793509
Molecular FormulaC52H49CaN5O8
Molecular Weight912.07 g/mol
Exact Mass911.32
IUPAC Namecalcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)
SMILESO=C(O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.[Ca+2].c1ccc2[nH]ccc2c1
InChIInChI=1S/4C11H11NO2.C8H7N.Ca/c4*13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-4-8-7(3-1)5-6-9-8;/h4*1-4,7,12H,5-6H2,(H,13,14);1-6,9H;/q;;;;;+2/p-2
InChIKeyRTIHTMLYVLXIKD-UHFFFAOYSA-L
XLogP7.86
TPSA233.81 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.07
LogP ≤ 57.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Related Compounds

1H-indole;3-(1H-indol-3-yl)-2-oxopropanoic acid;2-oxopropanoic acid
CID 161436162
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1H-indole;2-naphthalen-1-ylacetic acid
CID 164968711
2-[3-(1H-indol-3-yl)propanoylamino]acetate
CID 7677841
butanoic acid;1H-indole;propanoic acid
CID 135353070
3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoic acid
CID 22559152
1H-indole;3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 174381341
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513

Frequently Asked Questions

What is the IUPAC name of calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)?
The IUPAC name of calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid) (CID 159793509) is calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid).
What is the SMILES notation for calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)?
The canonical SMILES for calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid) is O=C(O)CCc1c[nH]c2ccccc12.O=C(O)CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.O=C([O-])CCc1c[nH]c2ccccc12.[Ca+2].c1ccc2[nH]ccc2c1.
What is the InChIKey of calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)?
The InChIKey is RTIHTMLYVLXIKD-UHFFFAOYSA-L. The full InChI is InChI=1S/4C11H11NO2.C8H7N.Ca/c4*13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10;1-2-4-8-7(3-1)5-6-9-8;/h4*1-4,7,12H,5-6H2,(H,13,14);1-6,9H;/q;;;;;+2/p-2.
What are the key properties of calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid)?
calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid) has a molecular weight of 912.07 g/mol, XLogP of 7.86, 12 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1H-indole;bis(3-(1H-indol-3-yl)propanoate);bis(3-(1H-indol-3-yl)propanoic acid) is sourced from PubChem (CID 159793509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).