3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine

C40H34N8 — CID 57326885

IUPAC3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine
SMILESNc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(N)cc45)c4c[nH]c5ccc(N)cc45)cc3)c3c[nH]c4ccc(N)cc34)c2c1
InChIInChI=1S/C40H34N8/c41-23-5-9-35-27(13-23)31(17-45-35)39(32-18-46-36-10-6-24(42)14-28(32)36)21-1-2-22(4-3-21)40(33-19-47-37-11-7-25(43)15-29(33)37)34-20-48-38-12-8-26(44)16-30(34)38/h1-20,39-40,45-48H,41-44H2
InChIKeyJCESHZBCFLCLLM-UHFFFAOYSA-N
MW626.77 g/mol
LogP8.30
Rot. Bonds6

About 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine

3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine (PubChem CID 57326885) has the molecular formula C40H34N8 and a molecular weight of 626.77 g/mol. Its IUPAC name is 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine.

Molecular Properties

Compound Name3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine
PubChem CID57326885
Molecular FormulaC40H34N8
Molecular Weight626.77 g/mol
Exact Mass626.29
IUPAC Name3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine
SMILESNc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(N)cc45)c4c[nH]c5ccc(N)cc45)cc3)c3c[nH]c4ccc(N)cc34)c2c1
InChIInChI=1S/C40H34N8/c41-23-5-9-35-27(13-23)31(17-45-35)39(32-18-46-36-10-6-24(42)14-28(32)36)21-1-2-22(4-3-21)40(33-19-47-37-11-7-25(43)15-29(33)37)34-20-48-38-12-8-26(44)16-30(34)38/h1-20,39-40,45-48H,41-44H2
InChIKeyJCESHZBCFLCLLM-UHFFFAOYSA-N
XLogP8.30
TPSA167.24 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.77
LogP ≤ 58.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine?
The IUPAC name of 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine (CID 57326885) is 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine.
What is the SMILES notation for 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine?
The canonical SMILES for 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine is Nc1ccc2[nH]cc(C(c3ccc(C(c4c[nH]c5ccc(N)cc45)c4c[nH]c5ccc(N)cc45)cc3)c3c[nH]c4ccc(N)cc34)c2c1.
What is the InChIKey of 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine?
The InChIKey is JCESHZBCFLCLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N8/c41-23-5-9-35-27(13-23)31(17-45-35)39(32-18-46-36-10-6-24(42)14-28(32)36)21-1-2-22(4-3-21)40(33-19-47-37-11-7-25(43)15-29(33)37)34-20-48-38-12-8-26(44)16-30(34)38/h1-20,39-40,45-48H,41-44H2.
What are the key properties of 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine?
3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine has a molecular weight of 626.77 g/mol, XLogP of 8.30, 6 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-indol-3-yl)-[4-[bis(5-amino-1H-indol-3-yl)methyl]phenyl]methyl]-1H-indol-5-amine is sourced from PubChem (CID 57326885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).