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2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid

C22H30N2O3 — CID 167042120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1CC1CCC(N(C)C2(C)COC2)CC1
InChIInChI=1S/C22H30N2O3/c1-15-20(21(25)26)18-6-4-5-7-19(18)24(15)12-16-8-10-17(11-9-16)23(3)22(2)13-27-14-22/h4-7,16-17H,8-14H2,1-3H3,(H,25,26)
InChIKeyVZOSAPNWMWBKFO-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.93
Rot. Bonds5

About 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid

2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid (PubChem CID 167042120) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid
PubChem CID167042120
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1CC1CCC(N(C)C2(C)COC2)CC1
InChIInChI=1S/C22H30N2O3/c1-15-20(21(25)26)18-6-4-5-7-19(18)24(15)12-16-8-10-17(11-9-16)23(3)22(2)13-27-14-22/h4-7,16-17H,8-14H2,1-3H3,(H,25,26)
InChIKeyVZOSAPNWMWBKFO-UHFFFAOYSA-N
XLogP3.93
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid (CID 167042120) is 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1CC1CCC(N(C)C2(C)COC2)CC1.
What is the InChIKey of 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid?
The InChIKey is VZOSAPNWMWBKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-15-20(21(25)26)18-6-4-5-7-19(18)24(15)12-16-8-10-17(11-9-16)23(3)22(2)13-27-14-22/h4-7,16-17H,8-14H2,1-3H3,(H,25,26).
What are the key properties of 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid?
2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid has a molecular weight of 370.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid is sourced from PubChem (CID 167042120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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