ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate

C26H31N3O3 — CID 19438875

IUPACethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-2-31-26(30)20-5-7-24-23(17-20)21(18-27-24)9-10-28-11-13-29(14-12-28)22-6-8-25-19(16-22)4-3-15-32-25/h5-8,16-18,27H,2-4,9-15H2,1H3
InChIKeyLFTLXTMCSPONRY-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.03
Rot. Bonds6

About ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate

ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate (PubChem CID 19438875) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate
PubChem CID19438875
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nameethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate
SMILESCCOC(=O)c1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1
InChIInChI=1S/C26H31N3O3/c1-2-31-26(30)20-5-7-24-23(17-20)21(18-27-24)9-10-28-11-13-29(14-12-28)22-6-8-25-19(16-22)4-3-15-32-25/h5-8,16-18,27H,2-4,9-15H2,1H3
InChIKeyLFTLXTMCSPONRY-UHFFFAOYSA-N
XLogP4.03
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-5-methoxy-1H-indole
CID 19438866
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
3-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-1-amine
CID 98019621
3-[1-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]propan-2-yl]-5-methoxy-1H-indole
CID 139660266
5-bromo-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 19797312
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
ethyl 5-[4-[4-(5-isocyano-1H-indol-3-yl)butyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 123220745
1-(3,4-dihydro-2H-chromen-6-yl)-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 18399632
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
3-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-5-carboxamide
CID 57302731
3-(4-chlorobutyl)-5-fluoro-1H-indole;3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-fluoro-1H-indole
CID 67856502

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate?
The IUPAC name of ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate (CID 19438875) is ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate is CCOC(=O)c1ccc2[nH]cc(CCN3CCN(c4ccc5c(c4)CCCO5)CC3)c2c1.
What is the InChIKey of ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate?
The InChIKey is LFTLXTMCSPONRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-31-26(30)20-5-7-24-23(17-20)21(18-27-24)9-10-28-11-13-29(14-12-28)22-6-8-25-19(16-22)4-3-15-32-25/h5-8,16-18,27H,2-4,9-15H2,1H3.
What are the key properties of ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate?
ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[4-(3,4-dihydro-2H-chromen-6-yl)piperazin-1-yl]ethyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 19438875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).