methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate

C16H20ClN3O3 — CID 171431756

IUPACmethyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)c(C3C(C)NNC3CO)c2c1C
InChIInChI=1S/C16H20ClN3O3/c1-7-12-10(18-15(7)16(22)23-3)5-4-9(17)14(12)13-8(2)19-20-11(13)6-21/h4-5,8,11,13,18-21H,6H2,1-3H3
InChIKeyQQCZFMVQFULINH-UHFFFAOYSA-N
MW337.81 g/mol
LogP1.86
Rot. Bonds3

About methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate

methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate (PubChem CID 171431756) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate
PubChem CID171431756
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Namemethyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(Cl)c(C3C(C)NNC3CO)c2c1C
InChIInChI=1S/C16H20ClN3O3/c1-7-12-10(18-15(7)16(22)23-3)5-4-9(17)14(12)13-8(2)19-20-11(13)6-21/h4-5,8,11,13,18-21H,6H2,1-3H3
InChIKeyQQCZFMVQFULINH-UHFFFAOYSA-N
XLogP1.86
TPSA86.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 5-chloro-4-[3-(hydroxymethyl)-1,5-dimethylpyrazol-4-yl]-3-methyl-1H-indole-2-carboxylate
CID 155412988
methyl 3,4-dimethyl-1H-indole-2-carboxylate
CID 151780672
methyl 4-bromo-5-iodo-3-methyl-1H-indole-2-carboxylate
CID 147025487
methyl 3-amino-4-chloro-1H-indole-2-carboxylate
CID 4777731
methyl 3,4,5,6,7-pentamethyl-1H-pyrrolo[3,2-f]indole-2-carboxylate
CID 59946329
methyl 4,6-dichloro-3-hydroxy-1H-indole-2-carboxylate
CID 142664172
methyl 3-amino-6-methyl-1H-indole-2-carboxylate
CID 4777916
methyl 3-methyl-5-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaene-4-carboxylate
CID 46183128
ethyl 5-methoxy-3-methyl-4-(trifluoromethyl)-1H-indole-2-carboxylate
CID 67053486
methyl 2-cyclopropyl-4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoate
CID 130407779
methyl 4-chloro-3-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3315101
methyl 4-methyl-1,5-dioxo-2H-2-benzazepine-3-carboxylate
CID 139182447

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate (CID 171431756) is methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(Cl)c(C3C(C)NNC3CO)c2c1C.
What is the InChIKey of methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate?
The InChIKey is QQCZFMVQFULINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-7-12-10(18-15(7)16(22)23-3)5-4-9(17)14(12)13-8(2)19-20-11(13)6-21/h4-5,8,11,13,18-21H,6H2,1-3H3.
What are the key properties of methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate?
methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate has a molecular weight of 337.81 g/mol, XLogP of 1.86, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-[3-(hydroxymethyl)-5-methylpyrazolidin-4-yl]-3-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 171431756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).