ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate

C25H27N4O4+ — CID 6985611

IUPACethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)/p+1
InChIKeyJHBXZELQSVQKLY-UHFFFAOYSA-O
MW447.52 g/mol
LogP2.41
Rot. Bonds6

About ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 6985611) has the molecular formula C25H27N4O4+ and a molecular weight of 447.52 g/mol. Its IUPAC name is ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
PubChem CID6985611
Molecular FormulaC25H27N4O4+
Molecular Weight447.52 g/mol
Exact Mass447.20
IUPAC Nameethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)/p+1
InChIKeyJHBXZELQSVQKLY-UHFFFAOYSA-O
XLogP2.41
TPSA100.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[2-(3,3-dimethylpiperidin-1-ium-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate chloride
CID 44657253
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 5-methyl-3-[(2-piperidin-1-ium-1-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944323
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
ethyl 5-methoxy-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3799403
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
ethyl 5-fluoro-3-[(2-morpholin-4-ium-4-ylacetyl)amino]-1H-indole-2-carboxylate
CID 6944328
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate (CID 6985611) is ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)C[NH+]1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is JHBXZELQSVQKLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N4O4/c1-3-33-25(31)24-23(17-12-15(32-2)8-9-20(17)27-24)28-22(30)14-29-11-10-21-18(13-29)16-6-4-5-7-19(16)26-21/h4-9,12,26-27H,3,10-11,13-14H2,1-2H3,(H,28,30)/p+1.
What are the key properties of ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-[[2-(2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-2-yl)acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 6985611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).