methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C18H22ClN3O3 — CID 663854

IUPACmethyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C
InChIInChI=1S/C18H22ClN3O3/c1-11-6-3-4-9-22(11)10-14(23)21-16-15-12(19)7-5-8-13(15)20-17(16)18(24)25-2/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3,(H,21,23)
InChIKeyFSEOGMYESAMAFH-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.42
Rot. Bonds4

About methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 663854) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID663854
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Namemethyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C
InChIInChI=1S/C18H22ClN3O3/c1-11-6-3-4-9-22(11)10-14(23)21-16-15-12(19)7-5-8-13(15)20-17(16)18(24)25-2/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3,(H,21,23)
InChIKeyFSEOGMYESAMAFH-UHFFFAOYSA-N
XLogP3.42
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 663854) is methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cccc(Cl)c2c1NC(=O)CN1CCCCC1C.
What is the InChIKey of methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is FSEOGMYESAMAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-11-6-3-4-9-22(11)10-14(23)21-16-15-12(19)7-5-8-13(15)20-17(16)18(24)25-2/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 363.85 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(2-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 663854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).