methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate

C18H24N3O4+ — CID 7530140

IUPACmethyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCCC1
InChIInChI=1S/C18H23N3O4/c1-24-12-5-6-13-14(11-12)19-17(18(23)25-2)16(13)20-15(22)7-10-21-8-3-4-9-21/h5-6,11,19H,3-4,7-10H2,1-2H3,(H,20,22)/p+1
InChIKeyVRGUSCKTDIYHNK-UHFFFAOYSA-O
MW346.41 g/mol
LogP0.97
Rot. Bonds6

About methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate

methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate (PubChem CID 7530140) has the molecular formula C18H24N3O4+ and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
PubChem CID7530140
Molecular FormulaC18H24N3O4+
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Namemethyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCCC1
InChIInChI=1S/C18H23N3O4/c1-24-12-5-6-13-14(11-12)19-17(18(23)25-2)16(13)20-15(22)7-10-21-8-3-4-9-21/h5-6,11,19H,3-4,7-10H2,1-2H3,(H,20,22)/p+1
InChIKeyVRGUSCKTDIYHNK-UHFFFAOYSA-O
XLogP0.97
TPSA84.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-6-methyl-1H-indole-2-carboxylate
CID 7524670
methyl 3-[3-(4-ethoxycarbonylpiperidin-1-yl)propanoylamino]-6-methoxy-1H-indole-2-carboxylate
CID 4269929
methyl 3-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4678285
methyl 3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 5127951
methyl 3-(1,3-benzodioxole-5-carbonylamino)-6-methoxy-1H-indole-2-carboxylate
CID 662670
methyl 6-methyl-3-[[2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 7587452
methyl 3-(benzylcarbamothioylamino)-6-methoxy-1H-indole-2-carboxylate
CID 5135430
methyl 3-[[2-(4-benzhydrylpiperazin-1-yl)acetyl]amino]-6-methoxy-1H-indole-2-carboxylate
CID 4019750
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
methyl 6-methoxy-3-[[2-[(3R)-4-(4-methoxyphenyl)-3-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 51454451
cis-(1S,3R)-3-[(6-methoxy-2-methoxycarbonyl-1H-indol-3-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95369747

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate?
The IUPAC name of methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate (CID 7530140) is methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate?
The canonical SMILES for methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate is COC(=O)c1[nH]c2cc(OC)ccc2c1NC(=O)CC[NH+]1CCCC1.
What is the InChIKey of methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate?
The InChIKey is VRGUSCKTDIYHNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O4/c1-24-12-5-6-13-14(11-12)19-17(18(23)25-2)16(13)20-15(22)7-10-21-8-3-4-9-21/h5-6,11,19H,3-4,7-10H2,1-2H3,(H,20,22)/p+1.
What are the key properties of methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate?
methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3-(3-pyrrolidin-1-ium-1-ylpropanoylamino)-1H-indole-2-carboxylate is sourced from PubChem (CID 7530140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).