butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)

C36H54N4O4 — CID 175918021

IUPACbutanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
SMILESCC(C)N(CCc1c[nH]c2ccccc12)C(C)C.CC(C)N(CCc1c[nH]c2ccccc12)C(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/2C16H24N2.C4H6O4/c2*1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16;5-3(6)1-2-4(7)8/h2*5-8,11-13,17H,9-10H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyGIGOFMSDNYSCJW-UHFFFAOYSA-N
MW606.85 g/mol
LogP7.59
Rot. Bonds13

About butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)

butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine) (PubChem CID 175918021) has the molecular formula C36H54N4O4 and a molecular weight of 606.85 g/mol. Its IUPAC name is butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine).

Molecular Properties

Compound Namebutanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
PubChem CID175918021
Molecular FormulaC36H54N4O4
Molecular Weight606.85 g/mol
Exact Mass606.41
IUPAC Namebutanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
SMILESCC(C)N(CCc1c[nH]c2ccccc12)C(C)C.CC(C)N(CCc1c[nH]c2ccccc12)C(C)C.O=C(O)CCC(=O)O
InChIInChI=1S/2C16H24N2.C4H6O4/c2*1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16;5-3(6)1-2-4(7)8/h2*5-8,11-13,17H,9-10H2,1-4H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyGIGOFMSDNYSCJW-UHFFFAOYSA-N
XLogP7.59
TPSA112.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1H-indol-3-yl)ethyl-methylamino]-5-oxopentanoic acid
CID 23336462
1-(1H-indol-3-yl)-4-methylpentan-3-one
CID 154964513
N-[2-(1H-indol-3-yl)ethyl]acetohydrazide
CID 141443100
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
3-[tert-butyl(1H-indol-3-ylmethyl)amino]propanoic acid
CID 65058425
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CID 123961243
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;hydrochloride
CID 24802096
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;ethane
CID 163393162
5-[1H-indol-3-ylmethyl(methyl)amino]pentanoic acid
CID 115219091
4-[[3-[2-[methyl(propan-2-yl)amino]ethyl]-1H-indol-5-yl]oxy]-4-oxobutanoic acid
CID 169222132
2-(1H-indol-3-yl)acetic acid;2-(1H-indol-3-yl)ethanol
CID 157231418
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)?
The IUPAC name of butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine) (CID 175918021) is butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine).
What is the SMILES notation for butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)?
The canonical SMILES for butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine) is CC(C)N(CCc1c[nH]c2ccccc12)C(C)C.CC(C)N(CCc1c[nH]c2ccccc12)C(C)C.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)?
The InChIKey is GIGOFMSDNYSCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24N2.C4H6O4/c2*1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16;5-3(6)1-2-4(7)8/h2*5-8,11-13,17H,9-10H2,1-4H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)?
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine) has a molecular weight of 606.85 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine) is sourced from PubChem (CID 175918021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).