4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

C28H37N5O2 — CID 10814424

IUPAC4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H37N5O2/c1-31-15-17-32(18-16-31)26-19-23(9-10-27(26)35-2)30-28(34)33-13-11-21(12-14-33)7-8-22-20-29-25-6-4-3-5-24(22)25/h3-6,9-10,19-21,29H,7-8,11-18H2,1-2H3,(H,30,34)
InChIKeyMLYDWVQYHWPBIQ-UHFFFAOYSA-N
MW475.64 g/mol
LogP4.80
Rot. Bonds6

About 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide

4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide (PubChem CID 10814424) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
PubChem CID10814424
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1
InChIInChI=1S/C28H37N5O2/c1-31-15-17-32(18-16-31)26-19-23(9-10-27(26)35-2)30-28(34)33-13-11-21(12-14-33)7-8-22-20-29-25-6-4-3-5-24(22)25/h3-6,9-10,19-21,29H,7-8,11-18H2,1-2H3,(H,30,34)
InChIKeyMLYDWVQYHWPBIQ-UHFFFAOYSA-N
XLogP4.80
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide (CID 10814424) is 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide is COc1ccc(NC(=O)N2CCC(CCc3c[nH]c4ccccc34)CC2)cc1N1CCN(C)CC1.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is MLYDWVQYHWPBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-31-15-17-32(18-16-31)26-19-23(9-10-27(26)35-2)30-28(34)33-13-11-21(12-14-33)7-8-22-20-29-25-6-4-3-5-24(22)25/h3-6,9-10,19-21,29H,7-8,11-18H2,1-2H3,(H,30,34).
What are the key properties of 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide?
4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethyl]-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 10814424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).