ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

C27H34N4O5 — CID 41010880

IUPACethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C[C@@H]1C
InChIInChI=1S/C27H34N4O5/c1-5-35-21-11-12-23-22(15-21)25(26(28-23)27(33)36-6-2)29-24(32)17-30-13-14-31(16-18(30)3)19-7-9-20(34-4)10-8-19/h7-12,15,18,28H,5-6,13-14,16-17H2,1-4H3,(H,29,32)/t18-/m0/s1
InChIKeyWPBOJNSCFPDRDA-SFHVURJKSA-N
MW494.59 g/mol
LogP3.90
Rot. Bonds9

About ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate

ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (PubChem CID 41010880) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
PubChem CID41010880
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C[C@@H]1C
InChIInChI=1S/C27H34N4O5/c1-5-35-21-11-12-23-22(15-21)25(26(28-23)27(33)36-6-2)29-24(32)17-30-13-14-31(16-18(30)3)19-7-9-20(34-4)10-8-19/h7-12,15,18,28H,5-6,13-14,16-17H2,1-4H3,(H,29,32)/t18-/m0/s1
InChIKeyWPBOJNSCFPDRDA-SFHVURJKSA-N
XLogP3.90
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]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-ethoxy-3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-1H-indole-2-carboxylate
CID 3900647
ethyl 3-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3343079
ethyl 3-(ethoxycarbonylamino)-5-methoxy-1H-indole-2-carboxylate
CID 6615701
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
ethyl 3-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 3470366
[2-[(2-ethoxycarbonyl-5-methoxy-1H-indol-3-yl)amino]-2-oxoethyl]-diethylazanium
CID 6944330
ethyl 3-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanoylamino]-5-methoxy-1H-indole-2-carboxylate
CID 5258884
ethyl 5-methoxy-3-[[(2R)-2-[(3S)-3-methylpiperidin-1-yl]propanoyl]amino]-1H-indole-2-carboxylate
CID 6581781
ethyl 5-ethoxy-3-methyl-1H-indole-2-carboxylate
CID 4777692
ethyl 3-[[2-[(1R)-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]amino]-5-methoxy-1H-indole-2-carboxylate
CID 98307680

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate (CID 41010880) is ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccc(OC)cc2)C[C@@H]1C.
What is the InChIKey of ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
The InChIKey is WPBOJNSCFPDRDA-SFHVURJKSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-5-35-21-11-12-23-22(15-21)25(26(28-23)27(33)36-6-2)29-24(32)17-30-13-14-31(16-18(30)3)19-7-9-20(34-4)10-8-19/h7-12,15,18,28H,5-6,13-14,16-17H2,1-4H3,(H,29,32)/t18-/m0/s1.
What are the key properties of ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate?
ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-3-[[2-[(2S)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 41010880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).