25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

C46H60N6O — CID 163115024

IUPAC25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESNCCc1c(C(C2=CC3(O)CCC=CCCCCN4CCC2C2(CC5C=CCCCCN5C32)C4)c2[nH]c3ccccc3c2CCN)[nH]c2ccccc12
InChIInChI=1S/C46H60N6O/c47-24-20-35-33-16-8-10-18-39(33)49-42(35)41(43-36(21-25-48)34-17-9-11-19-40(34)50-43)37-30-46(53)23-12-4-1-2-5-13-26-51-28-22-38(37)45(31-51)29-32-15-7-3-6-14-27-52(32)44(45)46/h1,4,7-11,15-19,30,32,38,41,44,49-50,53H,2-3,5-6,12-14,20-29,31,47-48H2
InChIKeyWQVJPVYQHHDNFK-UHFFFAOYSA-N
MW713.03 g/mol
LogP7.47
Rot. Bonds7

About 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (PubChem CID 163115024) has the molecular formula C46H60N6O and a molecular weight of 713.03 g/mol. Its IUPAC name is 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.

Molecular Properties

Compound Name25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
PubChem CID163115024
Molecular FormulaC46H60N6O
Molecular Weight713.03 g/mol
Exact Mass712.48
IUPAC Name25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
SMILESNCCc1c(C(C2=CC3(O)CCC=CCCCCN4CCC2C2(CC5C=CCCCCN5C32)C4)c2[nH]c3ccccc3c2CCN)[nH]c2ccccc12
InChIInChI=1S/C46H60N6O/c47-24-20-35-33-16-8-10-18-39(33)49-42(35)41(43-36(21-25-48)34-17-9-11-19-40(34)50-43)37-30-46(53)23-12-4-1-2-5-13-26-51-28-22-38(37)45(31-51)29-32-15-7-3-6-14-27-52(32)44(45)46/h1,4,7-11,15-19,30,32,38,41,44,49-50,53H,2-3,5-6,12-14,20-29,31,47-48H2
InChIKeyWQVJPVYQHHDNFK-UHFFFAOYSA-N
XLogP7.47
TPSA110.33 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.03
LogP ≤ 57.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The IUPAC name of 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol (CID 163115024) is 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol.
What is the SMILES notation for 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The canonical SMILES for 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is NCCc1c(C(C2=CC3(O)CCC=CCCCCN4CCC2C2(CC5C=CCCCCN5C32)C4)c2[nH]c3ccccc3c2CCN)[nH]c2ccccc12.
What is the InChIKey of 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
The InChIKey is WQVJPVYQHHDNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60N6O/c47-24-20-35-33-16-8-10-18-39(33)49-42(35)41(43-36(21-25-48)34-17-9-11-19-40(34)50-43)37-30-46(53)23-12-4-1-2-5-13-26-51-28-22-38(37)45(31-51)29-32-15-7-3-6-14-27-52(32)44(45)46/h1,4,7-11,15-19,30,32,38,41,44,49-50,53H,2-3,5-6,12-14,20-29,31,47-48H2.
What are the key properties of 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol?
25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol has a molecular weight of 713.03 g/mol, XLogP of 7.47, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 25-[bis[3-(2-aminoethyl)-1H-indol-2-yl]methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol is sourced from PubChem (CID 163115024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).