2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide

C62H69N15O10 — CID 87905890

IUPAC2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COC)c5ccc6c(c5)cc(C(=O)NCCN)n6COC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21
InChIInChI=1S/C62H69N15O10/c1-84-33-72-49-11-6-43(24-39(49)29-53(72)57(78)67-19-15-63)76(44-7-12-50-40(25-44)30-54(73(50)34-85-2)58(79)68-20-16-64)61(82)37-5-10-47-38(23-37)28-48(71-47)62(83)77(45-8-13-51-41(26-45)31-55(74(51)35-86-3)59(80)69-21-17-65)46-9-14-52-42(27-46)32-56(75(52)36-87-4)60(81)70-22-18-66/h5-14,23-32,71H,15-22,33-36,63-66H2,1-4H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)
InChIKeyHZASQIKNOJDVPR-UHFFFAOYSA-N
MW1184.33 g/mol
LogP5.11
Rot. Bonds26

About 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide

2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide (PubChem CID 87905890) has the molecular formula C62H69N15O10 and a molecular weight of 1184.33 g/mol. Its IUPAC name is 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
PubChem CID87905890
Molecular FormulaC62H69N15O10
Molecular Weight1184.33 g/mol
Exact Mass1183.54
IUPAC Name2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide
SMILESCOCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COC)c5ccc6c(c5)cc(C(=O)NCCN)n6COC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21
InChIInChI=1S/C62H69N15O10/c1-84-33-72-49-11-6-43(24-39(49)29-53(72)57(78)67-19-15-63)76(44-7-12-50-40(25-44)30-54(73(50)34-85-2)58(79)68-20-16-64)61(82)37-5-10-47-38(23-37)28-48(71-47)62(83)77(45-8-13-51-41(26-45)31-55(74(51)35-86-3)59(80)69-21-17-65)46-9-14-52-42(27-46)32-56(75(52)36-87-4)60(81)70-22-18-66/h5-14,23-32,71H,15-22,33-36,63-66H2,1-4H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)
InChIKeyHZASQIKNOJDVPR-UHFFFAOYSA-N
XLogP5.11
TPSA333.53 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001184.33
LogP ≤ 55.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The IUPAC name of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide (CID 87905890) is 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide.
What is the SMILES notation for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The canonical SMILES for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide is COCn1c(C(=O)NCCN)cc2cc(N(C(=O)c3ccc4[nH]c(C(=O)N(c5ccc6c(c5)cc(C(=O)NCCN)n6COC)c5ccc6c(c5)cc(C(=O)NCCN)n6COC)cc4c3)c3ccc4c(c3)cc(C(=O)NCCN)n4COC)ccc21.
What is the InChIKey of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
The InChIKey is HZASQIKNOJDVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69N15O10/c1-84-33-72-49-11-6-43(24-39(49)29-53(72)57(78)67-19-15-63)76(44-7-12-50-40(25-44)30-54(73(50)34-85-2)58(79)68-20-16-64)61(82)37-5-10-47-38(23-37)28-48(71-47)62(83)77(45-8-13-51-41(26-45)31-55(74(51)35-86-3)59(80)69-21-17-65)46-9-14-52-42(27-46)32-56(75(52)36-87-4)60(81)70-22-18-66/h5-14,23-32,71H,15-22,33-36,63-66H2,1-4H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81).
What are the key properties of 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide?
2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide has a molecular weight of 1184.33 g/mol, XLogP of 5.11, 26 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,5-N,5-N-tetrakis[2-(2-aminoethylcarbamoyl)-1-(methoxymethyl)indol-5-yl]-1H-indole-2,5-dicarboxamide is sourced from PubChem (CID 87905890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).