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

C20H24ClN3O5 — CID 7196040

IUPACmethyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(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)/t12-/m1/s1
InChIKeyPCFFUKIUCCMPTF-GFCCVEGCSA-N
MW421.88 g/mol
LogP2.82
Rot. Bonds6

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

methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7196040) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7196040
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Namemethyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(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)/t12-/m1/s1
InChIKeyPCFFUKIUCCMPTF-GFCCVEGCSA-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

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

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Related Compounds

ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7562282
methyl 5-bromo-3-[[2-(3-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3752743
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
ethyl 5-chloro-3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-1H-indole-2-carboxylate
CID 2047704
methyl 5-chloro-3-[[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1414494
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3R)-1-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532308
methyl 3-[[2-(azepan-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 658228
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 7196040) is methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is PCFFUKIUCCMPTF-GFCCVEGCSA-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)/t12-/m1/s1.
What are the key properties of methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 5-chloro-3-[[2-[(3R)-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-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7196040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).