1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one

C31H44N2O — CID 59773729

IUPAC1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
SMILESCCCCN1c2ccccc2C(C)(C)C1CC(=O)CC1N(CCCC)c2ccccc2C1(C)C
InChIInChI=1S/C31H44N2O/c1-7-9-19-32-26-17-13-11-15-24(26)30(3,4)28(32)21-23(34)22-29-31(5,6)25-16-12-14-18-27(25)33(29)20-10-8-2/h11-18,28-29H,7-10,19-22H2,1-6H3
InChIKeyXPYOYPJIPWYRBK-UHFFFAOYSA-N
MW460.71 g/mol
LogP7.27
Rot. Bonds10

About 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one

1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one (PubChem CID 59773729) has the molecular formula C31H44N2O and a molecular weight of 460.71 g/mol. Its IUPAC name is 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one.

Molecular Properties

Compound Name1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
PubChem CID59773729
Molecular FormulaC31H44N2O
Molecular Weight460.71 g/mol
Exact Mass460.35
IUPAC Name1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
SMILESCCCCN1c2ccccc2C(C)(C)C1CC(=O)CC1N(CCCC)c2ccccc2C1(C)C
InChIInChI=1S/C31H44N2O/c1-7-9-19-32-26-17-13-11-15-24(26)30(3,4)28(32)21-23(34)22-29-31(5,6)25-16-12-14-18-27(25)33(29)20-10-8-2/h11-18,28-29H,7-10,19-22H2,1-6H3
InChIKeyXPYOYPJIPWYRBK-UHFFFAOYSA-N
XLogP7.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-3-(1-ethyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one
CID 123375800
4-(1,3,3-trimethyl-2H-indol-2-yl)butanamide
CID 15532333
6-(2,3,3-trimethyl-2H-indol-1-yl)hexanoic acid;hydrobromide
CID 146418024
N-[2-(1-dodecyl-3,3-dimethyl-2H-indol-2-yl)ethenyl]-N-phenylacetamide
CID 67830438
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863
hexyl 2-(2,3,3-trimethyl-2H-indol-1-yl)acetate;hydrobromide
CID 173098178
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
1-butyl-4,4-dimethyl-2,3-dihydroquinoline
CID 167020051
2-bromo-1,3-dihexadecyl-2H-benzimidazole
CID 175104565
2-[5-(3,3-dimethyl-1-tetradecyl-2H-indol-2-yl)penta-1,3-dienyl]-1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-3,3-dimethylindol-1-ium
CID 123365116
1-(2,3,3-trimethyl-2H-indol-1-yl)hexan-1-ol;hydrobromide
CID 173075648

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The IUPAC name of 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one (CID 59773729) is 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one.
What is the SMILES notation for 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The canonical SMILES for 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one is CCCCN1c2ccccc2C(C)(C)C1CC(=O)CC1N(CCCC)c2ccccc2C1(C)C.
What is the InChIKey of 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
The InChIKey is XPYOYPJIPWYRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O/c1-7-9-19-32-26-17-13-11-15-24(26)30(3,4)28(32)21-23(34)22-29-31(5,6)25-16-12-14-18-27(25)33(29)20-10-8-2/h11-18,28-29H,7-10,19-22H2,1-6H3.
What are the key properties of 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one?
1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one has a molecular weight of 460.71 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-butyl-3,3-dimethyl-2H-indol-2-yl)propan-2-one is sourced from PubChem (CID 59773729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).