4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

C28H34N2O3 — CID 138595732

IUPAC4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)c2c1CCCC2
InChIInChI=1S/C28H34N2O3/c1-17-11-13-30(16-24-22-10-12-29-27(22)18(2)15-26(24)33-3)25(14-17)21-8-9-23(28(31)32)20-7-5-4-6-19(20)21/h8-10,12,15,17,25,29H,4-7,11,13-14,16H2,1-3H3,(H,31,32)/t17-,25+/m1/s1
InChIKeyQMBJPCYSVYYOAL-NSYGIPOTSA-N
MW446.59 g/mol
LogP6.04
Rot. Bonds5

About 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 138595732) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
PubChem CID138595732
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)c2c1CCCC2
InChIInChI=1S/C28H34N2O3/c1-17-11-13-30(16-24-22-10-12-29-27(22)18(2)15-26(24)33-3)25(14-17)21-8-9-23(28(31)32)20-7-5-4-6-19(20)21/h8-10,12,15,17,25,29H,4-7,11,13-14,16H2,1-3H3,(H,31,32)/t17-,25+/m1/s1
InChIKeyQMBJPCYSVYYOAL-NSYGIPOTSA-N
XLogP6.04
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The IUPAC name of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid (CID 138595732) is 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The canonical SMILES for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@@H](C)C[C@H]1c1ccc(C(=O)O)c2c1CCCC2.
What is the InChIKey of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
The InChIKey is QMBJPCYSVYYOAL-NSYGIPOTSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-17-11-13-30(16-24-22-10-12-29-27(22)18(2)15-26(24)33-3)25(14-17)21-8-9-23(28(31)32)20-7-5-4-6-19(20)21/h8-10,12,15,17,25,29H,4-7,11,13-14,16H2,1-3H3,(H,31,32)/t17-,25+/m1/s1.
What are the key properties of 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid?
4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 446.59 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-methylpiperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 138595732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).