3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine

C60H73Cl2N11 — CID 145323644

IUPAC3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine
SMILESCC(NCCCn1cc(-c2ccc(CCN)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21)c1cccc(Cl)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccn(C)n2)cn3CCCN)CC1
InChIInChI=1S/C60H73Cl2N11/c1-44(50-9-5-11-57(62)54(50)41-71-34-30-69(31-35-71)39-47-15-19-60-52(37-47)55(43-72(60)25-6-22-63)58-21-27-67(2)66-58)65-24-7-26-73-42-53(48-16-12-45(13-17-48)20-23-64)51-36-46(14-18-59(51)73)38-68-28-32-70(33-29-68)40-49-8-3-4-10-56(49)61/h3-5,8-19,21,27,36-37,42-44,65H,6-7,20,22-26,28-35,38-41,63-64H2,1-2H3
InChIKeySURAHFHMTXYGRQ-UHFFFAOYSA-N
MW1019.23 g/mol
LogP10.20
Rot. Bonds21

About 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine

3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine (PubChem CID 145323644) has the molecular formula C60H73Cl2N11 and a molecular weight of 1019.23 g/mol. Its IUPAC name is 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine
PubChem CID145323644
Molecular FormulaC60H73Cl2N11
Molecular Weight1019.23 g/mol
Exact Mass1017.54
IUPAC Name3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine
SMILESCC(NCCCn1cc(-c2ccc(CCN)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21)c1cccc(Cl)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccn(C)n2)cn3CCCN)CC1
InChIInChI=1S/C60H73Cl2N11/c1-44(50-9-5-11-57(62)54(50)41-71-34-30-69(31-35-71)39-47-15-19-60-52(37-47)55(43-72(60)25-6-22-63)58-21-27-67(2)66-58)65-24-7-26-73-42-53(48-16-12-45(13-17-48)20-23-64)51-36-46(14-18-59(51)73)38-68-28-32-70(33-29-68)40-49-8-3-4-10-56(49)61/h3-5,8-19,21,27,36-37,42-44,65H,6-7,20,22-26,28-35,38-41,63-64H2,1-2H3
InChIKeySURAHFHMTXYGRQ-UHFFFAOYSA-N
XLogP10.20
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.23
LogP ≤ 510.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine with MolForge

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Related Compounds

3-[4-chloro-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 170995132
5-[5-[(2,5-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
CID 145744910
4-[5-[(2,5-dichlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
CID 145744933
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
3-(4-chloro-2-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 177376341
3-(4-chloro-1-methylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 177376342
3-(4-chloro-2-ethylindazol-5-yl)-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 177376343
7-[1-(5-chloro-3-propan-2-ylindol-1-yl)propan-2-yl]-6-fluoro-4-[2-(5-methyl-1H-indazol-4-yl)propyl]-1H-indazole
CID 135176108
3-[5-[[5-[(2,6-dichlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-3-(4-fluorophenyl)indol-1-yl]-N-(1-piperazin-2-ylethenyl)propan-1-amine
CID 145323506
5-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 146382955
5-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-3-(1H-indol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 146382996
3-(3-chloro-1H-indol-5-yl)-2-(2,6-diethylphenyl)-5-[(5-fluoro-2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 155266822

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine?
The IUPAC name of 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine (CID 145323644) is 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine?
The canonical SMILES for 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine is CC(NCCCn1cc(-c2ccc(CCN)cc2)c2cc(CN3CCN(Cc4ccccc4Cl)CC3)ccc21)c1cccc(Cl)c1CN1CCN(Cc2ccc3c(c2)c(-c2ccn(C)n2)cn3CCCN)CC1.
What is the InChIKey of 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine?
The InChIKey is SURAHFHMTXYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H73Cl2N11/c1-44(50-9-5-11-57(62)54(50)41-71-34-30-69(31-35-71)39-47-15-19-60-52(37-47)55(43-72(60)25-6-22-63)58-21-27-67(2)66-58)65-24-7-26-73-42-53(48-16-12-45(13-17-48)20-23-64)51-36-46(14-18-59(51)73)38-68-28-32-70(33-29-68)40-49-8-3-4-10-56(49)61/h3-5,8-19,21,27,36-37,42-44,65H,6-7,20,22-26,28-35,38-41,63-64H2,1-2H3.
What are the key properties of 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine?
3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine has a molecular weight of 1019.23 g/mol, XLogP of 10.20, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[[2-[1-[3-[3-[4-(2-aminoethyl)phenyl]-5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]indol-1-yl]propylamino]ethyl]-6-chlorophenyl]methyl]piperazin-1-yl]methyl]-3-(1-methylpyrazol-3-yl)indol-1-yl]propan-1-amine is sourced from PubChem (CID 145323644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).