ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate

C26H31N4O5+ — CID 50903929

IUPACethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H30N4O5/c1-4-35-26(33)24-23(19-11-18(34-3)8-9-20(19)27-24)28-25(32)15(2)29-12-16-10-17(14-29)21-6-5-7-22(31)30(21)13-16/h5-9,11,15-17,27H,4,10,12-14H2,1-3H3,(H,28,32)/p+1/t15-,16-,17+/m0/s1
InChIKeyPSMKLWAWNWTCCN-YESZJQIVSA-O
MW479.56 g/mol
LogP1.54
Rot. Bonds6

About ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate

ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 50903929) has the molecular formula C26H31N4O5+ and a molecular weight of 479.56 g/mol. Its IUPAC name is ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
PubChem CID50903929
Molecular FormulaC26H31N4O5+
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Nameethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C26H30N4O5/c1-4-35-26(33)24-23(19-11-18(34-3)8-9-20(19)27-24)28-25(32)15(2)29-12-16-10-17(14-29)21-6-5-7-22(31)30(21)13-16/h5-9,11,15-17,27H,4,10,12-14H2,1-3H3,(H,28,32)/p+1/t15-,16-,17+/m0/s1
InChIKeyPSMKLWAWNWTCCN-YESZJQIVSA-O
XLogP1.54
TPSA106.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-fluoro-3-[[2-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 131664656
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
ethyl 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3839135
ethyl 3-[3-(3,5-dimethylpiperidin-1-yl)propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 3784517
ethyl 3-[[(5R,7R)-3-bromoadamantane-1-carbonyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98161860
ethyl 5-fluoro-3-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)diazenyl]-1H-indole-2-carboxylate
CID 4203156
ethyl 3-[[2-[2,2-dimethoxyethyl(methyl)amino]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 4207566
ethyl 3-[(2-hydroxy-2,2-diphenylacetyl)amino]-5-methoxy-1H-indole-2-carboxylate
CID 3731101
(1R,9S)-11-[2-(5-methoxy-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6353423
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
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 ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate (CID 50903929) is ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)[C@H](C)[NH+]1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate?
The InChIKey is PSMKLWAWNWTCCN-YESZJQIVSA-O. The full InChI is InChI=1S/C26H30N4O5/c1-4-35-26(33)24-23(19-11-18(34-3)8-9-20(19)27-24)28-25(32)15(2)29-12-16-10-17(14-29)21-6-5-7-22(31)30(21)13-16/h5-9,11,15-17,27H,4,10,12-14H2,1-3H3,(H,28,32)/p+1/t15-,16-,17+/m0/s1.
What are the key properties of ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate?
ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 479.56 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methoxy-3-[[(2S)-2-[(1R,9R)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 50903929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).