4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide

C27H33FN4O2 — CID 57224276

IUPAC4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H33FN4O2/c1-31-11-13-32(14-12-31)25-16-21(8-10-26(25)34-2)30-27(33)19-5-3-18(4-6-19)23-17-29-24-9-7-20(28)15-22(23)24/h7-10,15-19,29H,3-6,11-14H2,1-2H3,(H,30,33)
InChIKeySZVINYIMMXXEJO-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.98
Rot. Bonds5

About 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide

4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (PubChem CID 57224276) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
PubChem CID57224276
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H33FN4O2/c1-31-11-13-32(14-12-31)25-16-21(8-10-26(25)34-2)30-27(33)19-5-3-18(4-6-19)23-17-29-24-9-7-20(28)15-22(23)24/h7-10,15-19,29H,3-6,11-14H2,1-2H3,(H,30,33)
InChIKeySZVINYIMMXXEJO-UHFFFAOYSA-N
XLogP4.98
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide (CID 57224276) is 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(c3c[nH]c4ccc(F)cc34)CC2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
The InChIKey is SZVINYIMMXXEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-31-11-13-32(14-12-31)25-16-21(8-10-26(25)34-2)30-27(33)19-5-3-18(4-6-19)23-17-29-24-9-7-20(28)15-22(23)24/h7-10,15-19,29H,3-6,11-14H2,1-2H3,(H,30,33).
What are the key properties of 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide?
4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-1H-indol-3-yl)-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 57224276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).