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

C20H24ClN3O5 — CID 7562282

IUPACmethyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)C1
InChIInChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-6-5-9-24(10-12)11-15(25)23-17-16-13(21)7-4-8-14(16)22-18(17)20(27)28-2/h4,7-8,12,22H,3,5-6,9-11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyVWYDBCFIIXMHOH-LBPRGKRZSA-N
MW421.88 g/mol
LogP2.82
Rot. Bonds6

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

methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 7562282) has the molecular formula C20H24ClN3O5 and a molecular weight of 421.88 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID7562282
Molecular FormulaC20H24ClN3O5
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Namemethyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)C1
InChIInChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-6-5-9-24(10-12)11-15(25)23-17-16-13(21)7-4-8-14(16)22-18(17)20(27)28-2/h4,7-8,12,22H,3,5-6,9-11H2,1-2H3,(H,23,25)/t12-/m0/s1
InChIKeyVWYDBCFIIXMHOH-LBPRGKRZSA-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 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 5-chloro-3-[[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7196040
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl 3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-5-fluoro-1H-indole-2-carboxylate
CID 2002434
methyl 4-chloro-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 1392405
ethyl 1-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 16554662
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
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 7562282) is methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)[C@H]1CCCN(CC(=O)Nc2c(C(=O)OC)[nH]c3cccc(Cl)c23)C1.
What is the InChIKey of methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is VWYDBCFIIXMHOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24ClN3O5/c1-3-29-19(26)12-6-5-9-24(10-12)11-15(25)23-17-16-13(21)7-4-8-14(16)22-18(17)20(27)28-2/h4,7-8,12,22H,3,5-6,9-11H2,1-2H3,(H,23,25)/t12-/m0/s1.
What are the key properties of methyl 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
methyl 4-chloro-3-[[2-[(3S)-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 4-chloro-3-[[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 7562282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).