2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid

C20H26N2O5 — CID 166666399

IUPAC2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)C1OCC(NC2(C)COC2)CO1
InChIInChI=1S/C20H26N2O5/c1-12-17(18(23)24)15-6-4-5-7-16(15)22(12)13(2)19-26-8-14(9-27-19)21-20(3)10-25-11-20/h4-7,13-14,19,21H,8-11H2,1-3H3,(H,23,24)
InChIKeyQUXKSAZCMCABBY-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.33
Rot. Bonds5

About 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid

2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid (PubChem CID 166666399) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
PubChem CID166666399
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2ccccc2n1C(C)C1OCC(NC2(C)COC2)CO1
InChIInChI=1S/C20H26N2O5/c1-12-17(18(23)24)15-6-4-5-7-16(15)22(12)13(2)19-26-8-14(9-27-19)21-20(3)10-25-11-20/h4-7,13-14,19,21H,8-11H2,1-3H3,(H,23,24)
InChIKeyQUXKSAZCMCABBY-UHFFFAOYSA-N
XLogP2.33
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid with MolForge

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Related Compounds

2-methyl-1-[(1R)-1-[5-(phenylmethoxycarbonylamino)-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid
CID 155095118
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-[(1R)-1-[4-[(3-methyloxetan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide
CID 142589863
2-methyl-1-[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]indole-3-carboxylic acid
CID 126648800
methyl 1-[(1R)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156561596
methyl 1-[(1S)-1-(1,4-dioxaspiro[4.5]decan-8-yl)ethyl]-2-methylindole-3-carboxylate
CID 156562021
2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1-[1-[4-[(3-methyloxolan-3-yl)amino]cyclohexyl]ethyl]indole-3-carboxamide
CID 166666471
1-[1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 166666528
1-[(1R)-1-[5-(3,3-dimethylazetidin-1-yl)-1,3-dioxan-2-yl]ethyl]-2-methyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-3H-pyridin-3-yl)methyl]indole-3-carboxamide
CID 166177754
2-methyl-1-[[4-[methyl-(3-methyloxetan-3-yl)amino]cyclohexyl]methyl]indole-3-carboxylic acid
CID 167042120
1-[1-(2-isocyanophenyl)ethyl]-2-methylindole-3-carboxylic acid
CID 123229064
methyl 1-[1-[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]ethyl]-2-methylindole-3-carboxylate
CID 156540397
methyl 2-methyl-1-[(1R)-1-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)cyclohexyl]ethyl]indole-3-carboxylate
CID 156562017

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid (CID 166666399) is 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2ccccc2n1C(C)C1OCC(NC2(C)COC2)CO1.
What is the InChIKey of 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
The InChIKey is QUXKSAZCMCABBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-12-17(18(23)24)15-6-4-5-7-16(15)22(12)13(2)19-26-8-14(9-27-19)21-20(3)10-25-11-20/h4-7,13-14,19,21H,8-11H2,1-3H3,(H,23,24).
What are the key properties of 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid?
2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[5-[(3-methyloxetan-3-yl)amino]-1,3-dioxan-2-yl]ethyl]indole-3-carboxylic acid is sourced from PubChem (CID 166666399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).