3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione

C30H30N6O4 — CID 3082906

IUPAC3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione
SMILESNCCc1c[nH]c2c1C(=O)C(=O)C=C2c1c(O)ccc2[nH]c(-c3c(O)ccc4[nH]cc(CCN)c34)c(CCN)c12
InChIInChI=1S/C30H30N6O4/c31-8-5-14-12-34-18-1-3-21(38)27(23(14)18)29-16(7-10-33)25-19(36-29)2-4-20(37)26(25)17-11-22(39)30(40)24-15(6-9-32)13-35-28(17)24/h1-4,11-13,34-38H,5-10,31-33H2
InChIKeyCEMLZXOOHUQQHH-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.76
Rot. Bonds8

About 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione

3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione (PubChem CID 3082906) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione
PubChem CID3082906
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione
SMILESNCCc1c[nH]c2c1C(=O)C(=O)C=C2c1c(O)ccc2[nH]c(-c3c(O)ccc4[nH]cc(CCN)c34)c(CCN)c12
InChIInChI=1S/C30H30N6O4/c31-8-5-14-12-34-18-1-3-21(38)27(23(14)18)29-16(7-10-33)25-19(36-29)2-4-20(37)26(25)17-11-22(39)30(40)24-15(6-9-32)13-35-28(17)24/h1-4,11-13,34-38H,5-10,31-33H2
InChIKeyCEMLZXOOHUQQHH-UHFFFAOYSA-N
XLogP2.76
TPSA200.03 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 52.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione?
The IUPAC name of 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione (CID 3082906) is 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione.
What is the SMILES notation for 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione?
The canonical SMILES for 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione is NCCc1c[nH]c2c1C(=O)C(=O)C=C2c1c(O)ccc2[nH]c(-c3c(O)ccc4[nH]cc(CCN)c34)c(CCN)c12.
What is the InChIKey of 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione?
The InChIKey is CEMLZXOOHUQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c31-8-5-14-12-34-18-1-3-21(38)27(23(14)18)29-16(7-10-33)25-19(36-29)2-4-20(37)26(25)17-11-22(39)30(40)24-15(6-9-32)13-35-28(17)24/h1-4,11-13,34-38H,5-10,31-33H2.
What are the key properties of 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione?
3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione has a molecular weight of 538.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-[3-(2-aminoethyl)-2-[3-(2-aminoethyl)-5-hydroxy-1H-indol-4-yl]-5-hydroxy-1H-indol-4-yl]-1H-indole-4,5-dione is sourced from PubChem (CID 3082906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).