ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate

C49H51N7O5 — CID 173264467

IUPACethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(-c3c4n(c5ccccc35)CCC(CO)C4)c(-c3c(CC(N)=O)[nH]c4ccccc34)c(-c3c[nH]c4cc(C(=O)NCCCN(C)C)ccc34)cc2[nH]1
InChIInChI=1S/C49H51N7O5/c1-4-61-44(59)23-30-22-35-39(53-30)24-34(36-26-52-38-21-29(14-15-31(36)38)49(60)51-17-9-18-55(2)3)47(45-32-10-5-7-12-37(32)54-40(45)25-43(50)58)48(35)46-33-11-6-8-13-41(33)56-19-16-28(27-57)20-42(46)56/h5-8,10-15,21-22,24,26,28,52-54,57H,4,9,16-20,23,25,27H2,1-3H3,(H2,50,58)(H,51,60)
InChIKeyQGIJDCBHMNCKGT-UHFFFAOYSA-N
MW817.99 g/mol
LogP7.46
Rot. Bonds14

About ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate

ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate (PubChem CID 173264467) has the molecular formula C49H51N7O5 and a molecular weight of 817.99 g/mol. Its IUPAC name is ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate
PubChem CID173264467
Molecular FormulaC49H51N7O5
Molecular Weight817.99 g/mol
Exact Mass817.40
IUPAC Nameethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate
SMILESCCOC(=O)Cc1cc2c(-c3c4n(c5ccccc35)CCC(CO)C4)c(-c3c(CC(N)=O)[nH]c4ccccc34)c(-c3c[nH]c4cc(C(=O)NCCCN(C)C)ccc34)cc2[nH]1
InChIInChI=1S/C49H51N7O5/c1-4-61-44(59)23-30-22-35-39(53-30)24-34(36-26-52-38-21-29(14-15-31(36)38)49(60)51-17-9-18-55(2)3)47(45-32-10-5-7-12-37(32)54-40(45)25-43(50)58)48(35)46-33-11-6-8-13-41(33)56-19-16-28(27-57)20-42(46)56/h5-8,10-15,21-22,24,26,28,52-54,57H,4,9,16-20,23,25,27H2,1-3H3,(H2,50,58)(H,51,60)
InChIKeyQGIJDCBHMNCKGT-UHFFFAOYSA-N
XLogP7.46
TPSA174.26 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.99
LogP ≤ 57.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate (CID 173264467) is ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate is CCOC(=O)Cc1cc2c(-c3c4n(c5ccccc35)CCC(CO)C4)c(-c3c(CC(N)=O)[nH]c4ccccc34)c(-c3c[nH]c4cc(C(=O)NCCCN(C)C)ccc34)cc2[nH]1.
What is the InChIKey of ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate?
The InChIKey is QGIJDCBHMNCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51N7O5/c1-4-61-44(59)23-30-22-35-39(53-30)24-34(36-26-52-38-21-29(14-15-31(36)38)49(60)51-17-9-18-55(2)3)47(45-32-10-5-7-12-37(32)54-40(45)25-43(50)58)48(35)46-33-11-6-8-13-41(33)56-19-16-28(27-57)20-42(46)56/h5-8,10-15,21-22,24,26,28,52-54,57H,4,9,16-20,23,25,27H2,1-3H3,(H2,50,58)(H,51,60).
What are the key properties of ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate?
ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate has a molecular weight of 817.99 g/mol, XLogP of 7.46, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(2-amino-2-oxoethyl)-1H-indol-3-yl]-6-[6-[3-(dimethylamino)propylcarbamoyl]-1H-indol-3-yl]-4-[8-(hydroxymethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-1H-indol-2-yl]acetate is sourced from PubChem (CID 173264467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).