4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid

C28H37N3O4 — CID 176939616

IUPAC4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
SMILESCNc1ccccc1C(=O)O.COc1cc(C)c2[nH]ccc2c1CN1CCC(OCC2CC2)CC1
InChIInChI=1S/C20H28N2O2.C8H9NO2/c1-14-11-19(23-2)18(17-5-8-21-20(14)17)12-22-9-6-16(7-10-22)24-13-15-3-4-15;1-9-7-5-3-2-4-6(7)8(10)11/h5,8,11,15-16,21H,3-4,6-7,9-10,12-13H2,1-2H3;2-5,9H,1H3,(H,10,11)
InChIKeyLGENPKGCIJDLHJ-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.30
Rot. Bonds8

About 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid

4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid (PubChem CID 176939616) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
PubChem CID176939616
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
SMILESCNc1ccccc1C(=O)O.COc1cc(C)c2[nH]ccc2c1CN1CCC(OCC2CC2)CC1
InChIInChI=1S/C20H28N2O2.C8H9NO2/c1-14-11-19(23-2)18(17-5-8-21-20(14)17)12-22-9-6-16(7-10-22)24-13-15-3-4-15;1-9-7-5-3-2-4-6(7)8(10)11/h5,8,11,15-16,21H,3-4,6-7,9-10,12-13H2,1-2H3;2-5,9H,1H3,(H,10,11)
InChIKeyLGENPKGCIJDLHJ-UHFFFAOYSA-N
XLogP5.30
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid with MolForge

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Related Compounds

benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
6-[(2S,4S)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-2-oxo-1H-pyridine-3-carboxylic acid
CID 169049757
8-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 166158402
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 166158592
2-[4-ethoxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 141439637
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
2-aminobenzoic acid;4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;ethane
CID 171840343
3-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]propanenitrile
CID 170975574
2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
CID 170783357
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
5-methoxy-7-methyl-4-[[4-(2-methylcyclopropyl)piperidin-1-yl]methyl]-1H-indole
CID 174348038
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid?
The IUPAC name of 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid (CID 176939616) is 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid.
What is the SMILES notation for 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid?
The canonical SMILES for 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid is CNc1ccccc1C(=O)O.COc1cc(C)c2[nH]ccc2c1CN1CCC(OCC2CC2)CC1.
What is the InChIKey of 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid?
The InChIKey is LGENPKGCIJDLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2.C8H9NO2/c1-14-11-19(23-2)18(17-5-8-21-20(14)17)12-22-9-6-16(7-10-22)24-13-15-3-4-15;1-9-7-5-3-2-4-6(7)8(10)11/h5,8,11,15-16,21H,3-4,6-7,9-10,12-13H2,1-2H3;2-5,9H,1H3,(H,10,11).
What are the key properties of 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid?
4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid has a molecular weight of 479.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid is sourced from PubChem (CID 176939616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).