benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole

C26H32N2O3 — CID 166158520

IUPACbenzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(C2CC2)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C19H26N2O.C7H6O2/c1-13-11-18(22-2)17(16-5-8-20-19(13)16)12-21-9-6-15(7-10-21)14-3-4-14;8-7(9)6-4-2-1-3-5-6/h5,8,11,14-15,20H,3-4,6-7,9-10,12H2,1-2H3;1-5H,(H,8,9)
InChIKeyYNGKNUAOPKDGAC-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.49
Rot. Bonds5

About benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole

benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole (PubChem CID 166158520) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole.

Molecular Properties

Compound Namebenzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
PubChem CID166158520
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Namebenzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CCC(C2CC2)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C19H26N2O.C7H6O2/c1-13-11-18(22-2)17(16-5-8-20-19(13)16)12-21-9-6-15(7-10-21)14-3-4-14;8-7(9)6-4-2-1-3-5-6/h5,8,11,14-15,20H,3-4,6-7,9-10,12H2,1-2H3;1-5H,(H,8,9)
InChIKeyYNGKNUAOPKDGAC-UHFFFAOYSA-N
XLogP5.49
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
5-methoxy-7-methyl-4-[[4-(2-methylcyclopropyl)piperidin-1-yl]methyl]-1H-indole
CID 174348038
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
CID 166158718
4-[(4-cyclopropylpiperidin-1-yl)methyl]-5,7-dimethyl-1H-indole
CID 174347628
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
3-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-4-yl]propanenitrile
CID 170975574
4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;2-(methylamino)benzoic acid
CID 176939616

Frequently Asked Questions

What is the IUPAC name of benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The IUPAC name of benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole (CID 166158520) is benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole.
What is the SMILES notation for benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The canonical SMILES for benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CCC(C2CC2)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole?
The InChIKey is YNGKNUAOPKDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C7H6O2/c1-13-11-18(22-2)17(16-5-8-20-19(13)16)12-21-9-6-15(7-10-21)14-3-4-14;8-7(9)6-4-2-1-3-5-6/h5,8,11,14-15,20H,3-4,6-7,9-10,12H2,1-2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole?
benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole has a molecular weight of 420.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole is sourced from PubChem (CID 166158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).