2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole

C19H25BrN2 — CID 175223729

IUPAC2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole
SMILESCCN1CCC(c2ccc3[nH]c(Br)c(CC4CC4)c3c2)CC1
InChIInChI=1S/C19H25BrN2/c1-2-22-9-7-14(8-10-22)15-5-6-18-16(12-15)17(19(20)21-18)11-13-3-4-13/h5-6,12-14,21H,2-4,7-11H2,1H3
InChIKeyBCIUMHOFAHZOIQ-UHFFFAOYSA-N
MW361.33 g/mol
LogP5.08
Rot. Bonds4

About 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole

2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole (PubChem CID 175223729) has the molecular formula C19H25BrN2 and a molecular weight of 361.33 g/mol. Its IUPAC name is 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole.

Molecular Properties

Compound Name2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole
PubChem CID175223729
Molecular FormulaC19H25BrN2
Molecular Weight361.33 g/mol
Exact Mass360.12
IUPAC Name2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole
SMILESCCN1CCC(c2ccc3[nH]c(Br)c(CC4CC4)c3c2)CC1
InChIInChI=1S/C19H25BrN2/c1-2-22-9-7-14(8-10-22)15-5-6-18-16(12-15)17(19(20)21-18)11-13-3-4-13/h5-6,12-14,21H,2-4,7-11H2,1H3
InChIKeyBCIUMHOFAHZOIQ-UHFFFAOYSA-N
XLogP5.08
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.33
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole?
The IUPAC name of 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole (CID 175223729) is 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole.
What is the SMILES notation for 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole?
The canonical SMILES for 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole is CCN1CCC(c2ccc3[nH]c(Br)c(CC4CC4)c3c2)CC1.
What is the InChIKey of 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole?
The InChIKey is BCIUMHOFAHZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN2/c1-2-22-9-7-14(8-10-22)15-5-6-18-16(12-15)17(19(20)21-18)11-13-3-4-13/h5-6,12-14,21H,2-4,7-11H2,1H3.
What are the key properties of 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole?
2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole has a molecular weight of 361.33 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(cyclopropylmethyl)-5-(1-ethylpiperidin-4-yl)-1H-indole is sourced from PubChem (CID 175223729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).