methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate

C22H29N3O6 — CID 4269929

IUPACmethyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)CC1
InChIInChI=1S/C22H29N3O6/c1-4-31-21(27)14-7-10-25(11-8-14)12-9-18(26)24-19-16-6-5-15(29-2)13-17(16)23-20(19)22(28)30-3/h5-6,13-14,23H,4,7-12H2,1-3H3,(H,24,26)
InChIKeySMYBYHQQJHPMKL-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.57
Rot. Bonds8

About methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate

methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate (PubChem CID 4269929) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
PubChem CID4269929
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Namemethyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
SMILESCCOC(=O)C1CCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)CC1
InChIInChI=1S/C22H29N3O6/c1-4-31-21(27)14-7-10-25(11-8-14)12-9-18(26)24-19-16-6-5-15(29-2)13-17(16)23-20(19)22(28)30-3/h5-6,13-14,23H,4,7-12H2,1-3H3,(H,24,26)
InChIKeySMYBYHQQJHPMKL-UHFFFAOYSA-N
XLogP2.57
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[3-(3,5-dimethoxyanilino)-3-oxopropyl]piperidine-4-carboxylate;hydrochloride
CID 90483657
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[[2-(3-ethoxycarbonylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3790297
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
CID 7530140
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
ethyl 1-[3-(4-bromoanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 1149589
methyl 6-methoxy-3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 51454451
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-ium-1-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 7493911
methyl 6-methoxy-3-[[2-[(3S)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 40954922
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate (CID 4269929) is methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate is CCOC(=O)C1CCN(CCC(=O)Nc2c(C(=O)OC)[nH]c3cc(OC)ccc23)CC1.
What is the InChIKey of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate?
The InChIKey is SMYBYHQQJHPMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O6/c1-4-31-21(27)14-7-10-25(11-8-14)12-9-18(26)24-19-16-6-5-15(29-2)13-17(16)23-20(19)22(28)30-3/h5-6,13-14,23H,4,7-12H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate?
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate is sourced from PubChem (CID 4269929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).