5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole

C27H31FN4 — CID 10137577

IUPAC5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole
SMILESCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C27H31FN4/c1-30-18-24(23-17-20(28)7-10-26(23)30)19-5-8-21(9-6-19)31-13-15-32(16-14-31)27-4-2-3-25-22(27)11-12-29-25/h2-4,7,10-12,17-19,21,29H,5-6,8-9,13-16H2,1H3
InChIKeyBKCXSHHVYOXEJX-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.65
Rot. Bonds3

About 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole

5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole (PubChem CID 10137577) has the molecular formula C27H31FN4 and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole.

Molecular Properties

Compound Name5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole
PubChem CID10137577
Molecular FormulaC27H31FN4
Molecular Weight430.57 g/mol
Exact Mass430.25
IUPAC Name5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole
SMILESCn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21
InChIInChI=1S/C27H31FN4/c1-30-18-24(23-17-20(28)7-10-26(23)30)19-5-8-21(9-6-19)31-13-15-32(16-14-31)27-4-2-3-25-22(27)11-12-29-25/h2-4,7,10-12,17-19,21,29H,5-6,8-9,13-16H2,1H3
InChIKeyBKCXSHHVYOXEJX-UHFFFAOYSA-N
XLogP5.65
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole?
The IUPAC name of 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole (CID 10137577) is 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole.
What is the SMILES notation for 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole?
The canonical SMILES for 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole is Cn1cc(C2CCC(N3CCN(c4cccc5[nH]ccc45)CC3)CC2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole?
The InChIKey is BKCXSHHVYOXEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4/c1-30-18-24(23-17-20(28)7-10-26(23)30)19-5-8-21(9-6-19)31-13-15-32(16-14-31)27-4-2-3-25-22(27)11-12-29-25/h2-4,7,10-12,17-19,21,29H,5-6,8-9,13-16H2,1H3.
What are the key properties of 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole?
5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole has a molecular weight of 430.57 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]cyclohexyl]-1-methylindole is sourced from PubChem (CID 10137577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).