butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen

C30H47NO — CID 143816361

IUPACbutan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen
SMILESCC.CC.CCC(C)=O.Cc1c(-c2cccc(C3CCCCCC3)c2)[nH]c2ccccc12.[H][H]
InChIInChI=1S/C22H25N.C4H8O.2C2H6.H2/c1-16-20-13-6-7-14-21(20)23-22(16)19-12-8-11-18(15-19)17-9-4-2-3-5-10-17;1-3-4(2)5;2*1-2;/h6-8,11-15,17,23H,2-5,9-10H2,1H3;3H2,1-2H3;2*1-2H3;1H
InChIKeyDVXVHOPALMURFM-UHFFFAOYSA-N
MW437.71 g/mol
LogP9.86
Rot. Bonds3

About butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen

butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen (PubChem CID 143816361) has the molecular formula C30H47NO and a molecular weight of 437.71 g/mol. Its IUPAC name is butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen.

Molecular Properties

Compound Namebutan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen
PubChem CID143816361
Molecular FormulaC30H47NO
Molecular Weight437.71 g/mol
Exact Mass437.37
IUPAC Namebutan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen
SMILESCC.CC.CCC(C)=O.Cc1c(-c2cccc(C3CCCCCC3)c2)[nH]c2ccccc12.[H][H]
InChIInChI=1S/C22H25N.C4H8O.2C2H6.H2/c1-16-20-13-6-7-14-21(20)23-22(16)19-12-8-11-18(15-19)17-9-4-2-3-5-10-17;1-3-4(2)5;2*1-2;/h6-8,11-15,17,23H,2-5,9-10H2,1H3;3H2,1-2H3;2*1-2H3;1H
InChIKeyDVXVHOPALMURFM-UHFFFAOYSA-N
XLogP9.86
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 59.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen?
The IUPAC name of butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen (CID 143816361) is butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen.
What is the SMILES notation for butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen?
The canonical SMILES for butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen is CC.CC.CCC(C)=O.Cc1c(-c2cccc(C3CCCCCC3)c2)[nH]c2ccccc12.[H][H].
What is the InChIKey of butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen?
The InChIKey is DVXVHOPALMURFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N.C4H8O.2C2H6.H2/c1-16-20-13-6-7-14-21(20)23-22(16)19-12-8-11-18(15-19)17-9-4-2-3-5-10-17;1-3-4(2)5;2*1-2;/h6-8,11-15,17,23H,2-5,9-10H2,1H3;3H2,1-2H3;2*1-2H3;1H.
What are the key properties of butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen?
butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen has a molecular weight of 437.71 g/mol, XLogP of 9.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;2-(3-cycloheptylphenyl)-3-methyl-1H-indole;ethane;molecular hydrogen is sourced from PubChem (CID 143816361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).