2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol

C30H30Br2N6O — CID 10055034

IUPAC2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
SMILESNCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)c(C(CN)c3c[nH]c4cc(Br)ccc34)c12
InChIInChI=1S/C30H30Br2N6O/c31-15-1-3-17-22(13-36-25(17)9-15)20(11-34)29-27(39)6-5-24-28(29)19(7-8-33)30(38-24)21(12-35)23-14-37-26-10-16(32)2-4-18(23)26/h1-6,9-10,13-14,20-21,36-39H,7-8,11-12,33-35H2
InChIKeyKJQYELPBSPDCOH-UHFFFAOYSA-N
MW650.42 g/mol
LogP6.04
Rot. Bonds8

About 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol

2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol (PubChem CID 10055034) has the molecular formula C30H30Br2N6O and a molecular weight of 650.42 g/mol. Its IUPAC name is 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol.

Molecular Properties

Compound Name2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
PubChem CID10055034
Molecular FormulaC30H30Br2N6O
Molecular Weight650.42 g/mol
Exact Mass648.08
IUPAC Name2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol
SMILESNCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)c(C(CN)c3c[nH]c4cc(Br)ccc34)c12
InChIInChI=1S/C30H30Br2N6O/c31-15-1-3-17-22(13-36-25(17)9-15)20(11-34)29-27(39)6-5-24-28(29)19(7-8-33)30(38-24)21(12-35)23-14-37-26-10-16(32)2-4-18(23)26/h1-6,9-10,13-14,20-21,36-39H,7-8,11-12,33-35H2
InChIKeyKJQYELPBSPDCOH-UHFFFAOYSA-N
XLogP6.04
TPSA145.66 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.42
LogP ≤ 56.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol?
The IUPAC name of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol (CID 10055034) is 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol.
What is the SMILES notation for 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol?
The canonical SMILES for 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol is NCCc1c(C(CN)c2c[nH]c3cc(Br)ccc23)[nH]c2ccc(O)c(C(CN)c3c[nH]c4cc(Br)ccc34)c12.
What is the InChIKey of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol?
The InChIKey is KJQYELPBSPDCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2N6O/c31-15-1-3-17-22(13-36-25(17)9-15)20(11-34)29-27(39)6-5-24-28(29)19(7-8-33)30(38-24)21(12-35)23-14-37-26-10-16(32)2-4-18(23)26/h1-6,9-10,13-14,20-21,36-39H,7-8,11-12,33-35H2.
What are the key properties of 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol?
2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol has a molecular weight of 650.42 g/mol, XLogP of 6.04, 8 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-amino-1-(6-bromo-1H-indol-3-yl)ethyl]-3-(2-aminoethyl)-1H-indol-5-ol is sourced from PubChem (CID 10055034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).