benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole

C27H33N3O5S — CID 166158718

IUPACbenzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC=C(N2CC(S(C)(=O)=O)C2)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C20H27N3O3S.C7H6O2/c1-14-10-19(26-2)18(17-4-7-21-20(14)17)13-22-8-5-15(6-9-22)23-11-16(12-23)27(3,24)25;8-7(9)6-4-2-1-3-5-6/h4-5,7,10,16,21H,6,8-9,11-13H2,1-3H3;1-5H,(H,8,9)
InChIKeyZBJNLFUJTIMFGU-UHFFFAOYSA-N
MW511.64 g/mol
LogP3.69
Rot. Bonds6

About benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole

benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole (PubChem CID 166158718) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Namebenzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
PubChem CID166158718
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Namebenzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC=C(N2CC(S(C)(=O)=O)C2)CC1.O=C(O)c1ccccc1
InChIInChI=1S/C20H27N3O3S.C7H6O2/c1-14-10-19(26-2)18(17-4-7-21-20(14)17)13-22-8-5-15(6-9-22)23-11-16(12-23)27(3,24)25;8-7(9)6-4-2-1-3-5-6/h4-5,7,10,16,21H,6,8-9,11-13H2,1-3H3;1-5H,(H,8,9)
InChIKeyZBJNLFUJTIMFGU-UHFFFAOYSA-N
XLogP3.69
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

benzoic acid;4-[(4-cyclopropylpiperidin-1-yl)methyl]-5-methoxy-7-methyl-1H-indole
CID 166158520
benzoic acid;4-[[4-(1,1-difluoropropan-2-yl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole
CID 166461004
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(3-methylsulfonylazetidin-1-yl)piperidin-2-yl]benzoic acid
CID 166158439
5-methoxy-7-methyl-4-(piperazin-1-ylmethyl)-1H-indole;methyl benzoate
CID 166460978
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methyl-1H-indole;methyl benzoate
CID 166460944
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[3-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]benzoic acid
CID 176842206
benzoic acid;(2Z,4E)-1-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-1-yl]-N,5-dimethylhepta-2,4-dien-1-imine
CID 166461051
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperazin-2-yl]benzoic acid
CID 166460827
ethane;5-methoxy-7-methyl-4-[(4-pyridazin-3-ylpiperazin-1-yl)methyl]-1H-indole;methyl benzoate
CID 166461011
4-[4-hydroxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-2,3,6,7-tetrahydroazepin-2-yl]benzoic acid
CID 174348461
2-[(2S,4R)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(sulfamoylamino)piperidin-2-yl]benzoic acid
CID 170783357

Frequently Asked Questions

What is the IUPAC name of benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole?
The IUPAC name of benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole (CID 166158718) is benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole.
What is the SMILES notation for benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole?
The canonical SMILES for benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole is COc1cc(C)c2[nH]ccc2c1CN1CC=C(N2CC(S(C)(=O)=O)C2)CC1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole?
The InChIKey is ZBJNLFUJTIMFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.C7H6O2/c1-14-10-19(26-2)18(17-4-7-21-20(14)17)13-22-8-5-15(6-9-22)23-11-16(12-23)27(3,24)25;8-7(9)6-4-2-1-3-5-6/h4-5,7,10,16,21H,6,8-9,11-13H2,1-3H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole?
benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole has a molecular weight of 511.64 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;5-methoxy-7-methyl-4-[[4-(3-methylsulfonylazetidin-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1H-indole is sourced from PubChem (CID 166158718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).