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

C20H25N3O5 — CID 658823

IUPACmethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1
InChIInChI=1S/C20H25N3O5/c1-3-28-19(25)13-7-6-10-23(11-13)12-16(24)22-17-14-8-4-5-9-15(14)21-18(17)20(26)27-2/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3,(H,22,24)
InChIKeyDTTSIHFUHOXXQN-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.17
Rot. Bonds6

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

methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 658823) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID658823
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Namemethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1
InChIInChI=1S/C20H25N3O5/c1-3-28-19(25)13-7-6-10-23(11-13)12-16(24)22-17-14-8-4-5-9-15(14)21-18(17)20(26)27-2/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3,(H,22,24)
InChIKeyDTTSIHFUHOXXQN-UHFFFAOYSA-N
XLogP2.17
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 658823) is methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccccc23)C1.
What is the InChIKey of methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is DTTSIHFUHOXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-3-28-19(25)13-7-6-10-23(11-13)12-16(24)22-17-14-8-4-5-9-15(14)21-18(17)20(26)27-2/h4-5,8-9,13,21H,3,6-7,10-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate?
methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 658823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).