4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one

C33H41N2O2+ — CID 121300686

IUPAC4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCn1c(C)c(C2=C(O)C(C3C(C)=[N+](CCCC)c4ccc(C)cc43)C2=O)c2cc(CC)ccc21
InChIInChI=1S/C33H40N2O2/c1-7-10-16-34-21(5)28(24-18-20(4)12-14-26(24)34)30-32(36)31(33(30)37)29-22(6)35(17-11-8-2)27-15-13-23(9-3)19-25(27)29/h12-15,18-19,28,30H,7-11,16-17H2,1-6H3/p+1
InChIKeyLGRNTEDGSUTCMQ-UHFFFAOYSA-O
MW497.70 g/mol
LogP7.79
Rot. Bonds9

About 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one

4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (PubChem CID 121300686) has the molecular formula C33H41N2O2+ and a molecular weight of 497.70 g/mol. Its IUPAC name is 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
PubChem CID121300686
Molecular FormulaC33H41N2O2+
Molecular Weight497.70 g/mol
Exact Mass497.32
IUPAC Name4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one
SMILESCCCCn1c(C)c(C2=C(O)C(C3C(C)=[N+](CCCC)c4ccc(C)cc43)C2=O)c2cc(CC)ccc21
InChIInChI=1S/C33H40N2O2/c1-7-10-16-34-21(5)28(24-18-20(4)12-14-26(24)34)30-32(36)31(33(30)37)29-22(6)35(17-11-8-2)27-15-13-23(9-3)19-25(27)29/h12-15,18-19,28,30H,7-11,16-17H2,1-6H3/p+1
InChIKeyLGRNTEDGSUTCMQ-UHFFFAOYSA-O
XLogP7.79
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one (CID 121300686) is 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is CCCCn1c(C)c(C2=C(O)C(C3C(C)=[N+](CCCC)c4ccc(C)cc43)C2=O)c2cc(CC)ccc21.
What is the InChIKey of 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
The InChIKey is LGRNTEDGSUTCMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O2/c1-7-10-16-34-21(5)28(24-18-20(4)12-14-26(24)34)30-32(36)31(33(30)37)29-22(6)35(17-11-8-2)27-15-13-23(9-3)19-25(27)29/h12-15,18-19,28,30H,7-11,16-17H2,1-6H3/p+1.
What are the key properties of 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one?
4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one has a molecular weight of 497.70 g/mol, XLogP of 7.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butyl-2,5-dimethyl-3H-indol-1-ium-3-yl)-2-(1-butyl-5-ethyl-2-methylindol-3-yl)-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 121300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).