[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone

C27H30FN5O — CID 67256281

IUPAC[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCn3ccnc3)c12
InChIInChI=1S/C27H30FN5O/c1-19-3-2-4-22-24(17-33(26(19)22)14-13-31-12-9-30-18-31)27(34)32-10-7-21(8-11-32)23-15-20(16-29)5-6-25(23)28/h2-6,9,12,15,17-18,21H,7-8,10-11,13-14,16,29H2,1H3
InChIKeyBYIAEKUHDONHHD-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.46
Rot. Bonds6

About [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone

[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone (PubChem CID 67256281) has the molecular formula C27H30FN5O and a molecular weight of 459.57 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
PubChem CID67256281
Molecular FormulaC27H30FN5O
Molecular Weight459.57 g/mol
Exact Mass459.24
IUPAC Name[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCn3ccnc3)c12
InChIInChI=1S/C27H30FN5O/c1-19-3-2-4-22-24(17-33(26(19)22)14-13-31-12-9-30-18-31)27(34)32-10-7-21(8-11-32)23-15-20(16-29)5-6-25(23)28/h2-6,9,12,15,17-18,21H,7-8,10-11,13-14,16,29H2,1H3
InChIKeyBYIAEKUHDONHHD-UHFFFAOYSA-N
XLogP4.46
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone (CID 67256281) is [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone is Cc1cccc2c(C(=O)N3CCC(c4cc(CN)ccc4F)CC3)cn(CCn3ccnc3)c12.
What is the InChIKey of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone?
The InChIKey is BYIAEKUHDONHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O/c1-19-3-2-4-22-24(17-33(26(19)22)14-13-31-12-9-30-18-31)27(34)32-10-7-21(8-11-32)23-15-20(16-29)5-6-25(23)28/h2-6,9,12,15,17-18,21H,7-8,10-11,13-14,16,29H2,1H3.
What are the key properties of [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone?
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone has a molecular weight of 459.57 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[1-(2-imidazol-1-ylethyl)-7-methylindol-3-yl]methanone is sourced from PubChem (CID 67256281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).