[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate

C30H37NO3 — CID 161027694

IUPAC[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)n(CCCCC)c3c2)C1(C)C
InChIInChI=1S/C30H37NO3/c1-6-7-11-18-31-25(22-12-9-8-10-13-22)19-23-14-15-24(20-26(23)31)33-27-16-17-28(30(27,4)5)34-29(32)21(2)3/h8-10,12-15,19-20,27-28H,2,6-7,11,16-18H2,1,3-5H3
InChIKeyXYVOKHKVZTYKJJ-UHFFFAOYSA-N
MW459.63 g/mol
LogP7.55
Rot. Bonds9

About [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate

[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate (PubChem CID 161027694) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate
PubChem CID161027694
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Name[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)n(CCCCC)c3c2)C1(C)C
InChIInChI=1S/C30H37NO3/c1-6-7-11-18-31-25(22-12-9-8-10-13-22)19-23-14-15-24(20-26(23)31)33-27-16-17-28(30(27,4)5)34-29(32)21(2)3/h8-10,12-15,19-20,27-28H,2,6-7,11,16-18H2,1,3-5H3
InChIKeyXYVOKHKVZTYKJJ-UHFFFAOYSA-N
XLogP7.55
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate (CID 161027694) is [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCC(Oc2ccc3cc(-c4ccccc4)n(CCCCC)c3c2)C1(C)C.
What is the InChIKey of [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate?
The InChIKey is XYVOKHKVZTYKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-6-7-11-18-31-25(22-12-9-8-10-13-22)19-23-14-15-24(20-26(23)31)33-27-16-17-28(30(27,4)5)34-29(32)21(2)3/h8-10,12-15,19-20,27-28H,2,6-7,11,16-18H2,1,3-5H3.
What are the key properties of [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate?
[2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate has a molecular weight of 459.63 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(1-pentyl-2-phenylindol-6-yl)oxycyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161027694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).