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Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate

C36H45BrN2O4 — CID 157313793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACpropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)OC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1
InChIInChI=1S/C18H22BrNO2.C18H23NO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12;1-12(2)21-18(20)14-8-9-15-16(13-6-4-5-7-13)11-19(3)17(15)10-14/h8-12H,4-7H2,1-3H3;8-13H,4-7H2,1-3H3
InChIKeyBDIUIHXEDNQTTQ-UHFFFAOYSA-N
MW649.67 g/mol
LogP9.56
Rot. Bonds6

About Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate

Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate (PubChem CID 157313793) has the molecular formula C36H45BrN2O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate.

Molecular Properties

Compound NamePropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate
PubChem CID157313793
Molecular FormulaC36H45BrN2O4
Molecular Weight649.67 g/mol
Exact Mass648.26
IUPAC Namepropan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)OC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1
InChIInChI=1S/C18H22BrNO2.C18H23NO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12;1-12(2)21-18(20)14-8-9-15-16(13-6-4-5-7-13)11-19(3)17(15)10-14/h8-12H,4-7H2,1-3H3;8-13H,4-7H2,1-3H3
InChIKeyBDIUIHXEDNQTTQ-UHFFFAOYSA-N
XLogP9.56
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate?
The IUPAC name of Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate (CID 157313793) is propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate.
What is the SMILES notation for Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate?
The canonical SMILES for Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate is CC(C)OC(=O)c1ccc2c(C3CCCC3)c(Br)n(C)c2c1.CC(C)OC(=O)c1ccc2c(C3CCCC3)cn(C)c2c1.
What is the InChIKey of Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate?
The InChIKey is BDIUIHXEDNQTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO2.C18H23NO2/c1-11(2)22-18(21)13-8-9-14-15(10-13)20(3)17(19)16(14)12-6-4-5-7-12;1-12(2)21-18(20)14-8-9-15-16(13-6-4-5-7-13)11-19(3)17(15)10-14/h8-12H,4-7H2,1-3H3;8-13H,4-7H2,1-3H3.
What are the key properties of Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate?
Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 9.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Propan-2-yl 2-bromo-3-cyclopentyl-1-methylindole-6-carboxylate;propan-2-yl 3-cyclopentyl-1-methylindole-6-carboxylate is sourced from PubChem (CID 157313793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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