N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine

C39H42N6O3 — CID 72697712

IUPACN-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine
SMILESCOc1c(CNCc2cc3ccccc3[nH]2)c(OC)c(CNCc2cc3ccccc3[nH]2)c(OC)c1CNCc1cc2ccccc2[nH]1
InChIInChI=1S/C39H42N6O3/c1-46-37-31(22-40-19-28-16-25-10-4-7-13-34(25)43-28)38(47-2)33(24-42-21-30-18-27-12-6-9-15-36(27)45-30)39(48-3)32(37)23-41-20-29-17-26-11-5-8-14-35(26)44-29/h4-18,40-45H,19-24H2,1-3H3
InChIKeyOSBKMEANCNDOTF-UHFFFAOYSA-N
MW642.80 g/mol
LogP7.03
Rot. Bonds15

About N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine

N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine (PubChem CID 72697712) has the molecular formula C39H42N6O3 and a molecular weight of 642.80 g/mol. Its IUPAC name is N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine
PubChem CID72697712
Molecular FormulaC39H42N6O3
Molecular Weight642.80 g/mol
Exact Mass642.33
IUPAC NameN-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine
SMILESCOc1c(CNCc2cc3ccccc3[nH]2)c(OC)c(CNCc2cc3ccccc3[nH]2)c(OC)c1CNCc1cc2ccccc2[nH]1
InChIInChI=1S/C39H42N6O3/c1-46-37-31(22-40-19-28-16-25-10-4-7-13-34(25)43-28)38(47-2)33(24-42-21-30-18-27-12-6-9-15-36(27)45-30)39(48-3)32(37)23-41-20-29-17-26-11-5-8-14-35(26)44-29/h4-18,40-45H,19-24H2,1-3H3
InChIKeyOSBKMEANCNDOTF-UHFFFAOYSA-N
XLogP7.03
TPSA111.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 57.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

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
2,2,2-trifluoro-N-(1H-indol-2-ylmethyl)ethanamine
CID 62095860
N-(1H-indol-2-ylmethyl)-2-methylbutan-1-amine
CID 115763447
N-(1H-indol-2-ylmethyl)formamide
CID 54534530
2-fluoro-N-(1H-indol-2-ylmethyl)-6-methoxyaniline
CID 175932414
2-(1H-indol-2-yl)-N-methoxyethanamine
CID 154141059
N-(1H-indol-2-ylmethyl)acetamide
CID 66552376
1H-indol-2-ylmethylcarbamic acid
CID 68691362
1-ethyl-3-(1H-indol-2-ylmethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377312
N-ethyl-N-(1H-indol-2-ylmethyl)-3,4,5-trimethoxyaniline
CID 67560832
dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
2-hydroxy-N-(1H-indol-2-ylmethyl)-4-methylpentanamide
CID 86286685

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine?
The IUPAC name of N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine (CID 72697712) is N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine.
What is the SMILES notation for N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine?
The canonical SMILES for N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine is COc1c(CNCc2cc3ccccc3[nH]2)c(OC)c(CNCc2cc3ccccc3[nH]2)c(OC)c1CNCc1cc2ccccc2[nH]1.
What is the InChIKey of N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine?
The InChIKey is OSBKMEANCNDOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O3/c1-46-37-31(22-40-19-28-16-25-10-4-7-13-34(25)43-28)38(47-2)33(24-42-21-30-18-27-12-6-9-15-36(27)45-30)39(48-3)32(37)23-41-20-29-17-26-11-5-8-14-35(26)44-29/h4-18,40-45H,19-24H2,1-3H3.
What are the key properties of N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine?
N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine has a molecular weight of 642.80 g/mol, XLogP of 7.03, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis[(1H-indol-2-ylmethylamino)methyl]-2,4,6-trimethoxyphenyl]methyl]-1-(1H-indol-2-yl)methanamine is sourced from PubChem (CID 72697712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).