dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole

C33H29NO2 — CID 144896677

IUPACdinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
SMILESCCC(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20O2.C9H9N/c1-2-23(25)26-24(21-15-7-11-17-9-3-5-13-19(17)21)22-16-8-12-18-10-4-6-14-20(18)22;1-7-6-10-9-5-3-2-4-8(7)9/h3-16,24H,2H2,1H3;2-6,10H,1H3
InChIKeyVDPUIYIIIQABTA-UHFFFAOYSA-N
MW471.60 g/mol
LogP8.51
Rot. Bonds4

About dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole

dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole (PubChem CID 144896677) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole.

Molecular Properties

Compound Namedinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
PubChem CID144896677
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Namedinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole
SMILESCCC(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H20O2.C9H9N/c1-2-23(25)26-24(21-15-7-11-17-9-3-5-13-19(17)21)22-16-8-12-18-10-4-6-14-20(18)22;1-7-6-10-9-5-3-2-4-8(7)9/h3-16,24H,2H2,1H3;2-6,10H,1H3
InChIKeyVDPUIYIIIQABTA-UHFFFAOYSA-N
XLogP8.51
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole?
The IUPAC name of dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole (CID 144896677) is dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole.
What is the SMILES notation for dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole?
The canonical SMILES for dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole is CCC(=O)OC(c1cccc2ccccc12)c1cccc2ccccc12.Cc1c[nH]c2ccccc12.
What is the InChIKey of dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole?
The InChIKey is VDPUIYIIIQABTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2.C9H9N/c1-2-23(25)26-24(21-15-7-11-17-9-3-5-13-19(17)21)22-16-8-12-18-10-4-6-14-20(18)22;1-7-6-10-9-5-3-2-4-8(7)9/h3-16,24H,2H2,1H3;2-6,10H,1H3.
What are the key properties of dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole?
dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole has a molecular weight of 471.60 g/mol, XLogP of 8.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-1-ylmethyl propanoate;3-methyl-1H-indole is sourced from PubChem (CID 144896677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).