1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine

C52H50N8 — CID 150046479

IUPAC1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine
SMILESc1ccc2[nH]c(CNCc3cc(CNCc4cc5ccccc5[nH]4)cc(-c4cc(CNCc5cc6ccccc6[nH]5)cc(CNCc5cc6ccccc6[nH]5)c4)c3)cc2c1
InChIInChI=1S/C52H50N8/c1-5-13-49-39(9-1)23-45(57-49)31-53-27-35-17-36(28-54-32-46-24-40-10-2-6-14-50(40)58-46)20-43(19-35)44-21-37(29-55-33-47-25-41-11-3-7-15-51(41)59-47)18-38(22-44)30-56-34-48-26-42-12-4-8-16-52(42)60-48/h1-26,53-60H,27-34H2
InChIKeyDKJNUMFSJLTKKN-UHFFFAOYSA-N
MW787.03 g/mol
LogP10.44
Rot. Bonds17

About 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine

1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine (PubChem CID 150046479) has the molecular formula C52H50N8 and a molecular weight of 787.03 g/mol. Its IUPAC name is 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine
PubChem CID150046479
Molecular FormulaC52H50N8
Molecular Weight787.03 g/mol
Exact Mass786.42
IUPAC Name1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine
SMILESc1ccc2[nH]c(CNCc3cc(CNCc4cc5ccccc5[nH]4)cc(-c4cc(CNCc5cc6ccccc6[nH]5)cc(CNCc5cc6ccccc6[nH]5)c4)c3)cc2c1
InChIInChI=1S/C52H50N8/c1-5-13-49-39(9-1)23-45(57-49)31-53-27-35-17-36(28-54-32-46-24-40-10-2-6-14-50(40)58-46)20-43(19-35)44-21-37(29-55-33-47-25-41-11-3-7-15-51(41)59-47)18-38(22-44)30-56-34-48-26-42-12-4-8-16-52(42)60-48/h1-26,53-60H,27-34H2
InChIKeyDKJNUMFSJLTKKN-UHFFFAOYSA-N
XLogP10.44
TPSA111.28 Ų
H-Bond Donors8
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.03
LogP ≤ 510.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 104

Analyze 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine with MolForge

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Related Compounds

2,2,2-trifluoro-N-(1H-indol-2-ylmethyl)ethanamine
CID 62095860
N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine
CID 72697712
N-(1H-indol-2-ylmethyl)-2-methylbutan-1-amine
CID 115763447
N-(1H-indol-2-ylmethyl)formamide
CID 54534530
1H-indol-2-ylmethylcarbamic acid
CID 68691362
N-[(3-fluorophenyl)methyl]-3-[(1H-indol-2-ylmethylamino)methyl]benzenesulfonamide
CID 166229379
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
1-(1H-indol-2-ylmethyl)-2,3-dimethylguanidine
CID 47091801
1-(5-bromo-1H-indol-2-yl)-N-[(5-bromo-1H-indol-2-yl)methyl]methanamine
CID 155191549
2-(2-fluoroethyl)-1H-indole
CID 142633825
N-(1H-indol-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)ethanamine
CID 172594297
1-(1H-indol-2-ylmethyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111136371

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine?
The IUPAC name of 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine (CID 150046479) is 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine?
The canonical SMILES for 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine is c1ccc2[nH]c(CNCc3cc(CNCc4cc5ccccc5[nH]4)cc(-c4cc(CNCc5cc6ccccc6[nH]5)cc(CNCc5cc6ccccc6[nH]5)c4)c3)cc2c1.
What is the InChIKey of 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine?
The InChIKey is DKJNUMFSJLTKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N8/c1-5-13-49-39(9-1)23-45(57-49)31-53-27-35-17-36(28-54-32-46-24-40-10-2-6-14-50(40)58-46)20-43(19-35)44-21-37(29-55-33-47-25-41-11-3-7-15-51(41)59-47)18-38(22-44)30-56-34-48-26-42-12-4-8-16-52(42)60-48/h1-26,53-60H,27-34H2.
What are the key properties of 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine?
1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine has a molecular weight of 787.03 g/mol, XLogP of 10.44, 17 rotatable bonds, 8 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis[(1H-indol-2-ylmethylamino)methyl]phenyl]-5-[(1H-indol-2-ylmethylamino)methyl]phenyl]-N-(1H-indol-2-ylmethyl)methanamine is sourced from PubChem (CID 150046479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).