methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

C20H24ClN3O5 — CID 659320

IUPACmethyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-5-4-8-24(10-12)11-16(25)23-17-14-9-13(21)6-7-15(14)22-18(17)20(27)28-2/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3,(H,23,25)
InChIKeyPCFFUKIUCCMPTF-UHFFFAOYSA-N
MW421.88 g/mol
LogP2.82
Rot. Bonds6

About methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate

methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 659320) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID659320
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Namemethyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-5-4-8-24(10-12)11-16(25)23-17-14-9-13(21)6-7-15(14)22-18(17)20(27)28-2/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3,(H,23,25)
InChIKeyPCFFUKIUCCMPTF-UHFFFAOYSA-N
XLogP2.82
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 659320) is methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is PCFFUKIUCCMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-5-4-8-24(10-12)11-16(25)23-17-14-9-13(21)6-7-15(14)22-18(17)20(27)28-2/h6-7,9,12,22H,3-5,8,10-11H2,1-2H3,(H,23,25).
What are the key properties of methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 421.88 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 659320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).