2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline

C31H27N3O3 — CID 132529278

IUPAC2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline
SMILESCOc1ccc2c(C(c3ccccc3Oc3ccccc3N)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1
InChIInChI=1S/C31H27N3O3/c1-35-19-11-13-21-24(17-33-27(21)15-19)31(25-18-34-28-16-20(36-2)12-14-22(25)28)23-7-3-5-9-29(23)37-30-10-6-4-8-26(30)32/h3-18,31,33-34H,32H2,1-2H3
InChIKeyYHJDMGOTFNINIV-UHFFFAOYSA-N
MW489.58 g/mol
LogP7.22
Rot. Bonds7

About 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline

2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline (PubChem CID 132529278) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline
PubChem CID132529278
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline
SMILESCOc1ccc2c(C(c3ccccc3Oc3ccccc3N)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1
InChIInChI=1S/C31H27N3O3/c1-35-19-11-13-21-24(17-33-27(21)15-19)31(25-18-34-28-16-20(36-2)12-14-22(25)28)23-7-3-5-9-29(23)37-30-10-6-4-8-26(30)32/h3-18,31,33-34H,32H2,1-2H3
InChIKeyYHJDMGOTFNINIV-UHFFFAOYSA-N
XLogP7.22
TPSA85.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dimethoxyphenyl)-phenylmethyl]-1H-indole
CID 72701742
1-(6-methoxy-1H-indol-3-yl)-N,N-dimethylethane-1,2-diamine
CID 82496172
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
5-bromo-3-[(5-bromo-1H-indol-3-yl)-(2,5-dimethoxyphenyl)methyl]-1H-indole
CID 73352359
1-(6-methoxy-1H-indol-3-yl)propan-2-amine;hydrochloride
CID 2965218
7-methoxy-3-phenyl-1H-quinolin-4-one
CID 18771325
3-[1H-indol-3-yl-(4-methoxynaphthalen-1-yl)methyl]-1H-indole
CID 4200527
2-methoxy-4-(2-propan-2-ylphenoxy)aniline
CID 55231972
[2-[bis(1H-indol-3-yl)methyl]phenyl] sulfamate
CID 156903035
(2S,3S)-2-amino-3-(2,5-dimethoxyphenyl)-3-(1H-indol-3-yl)propanoic acid
CID 101052377
2-(3,4,5-trimethoxyphenoxy)aniline
CID 11173411
2-[2-[4-[2-(2-aminophenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 22338373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline?
The IUPAC name of 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline (CID 132529278) is 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline.
What is the SMILES notation for 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline?
The canonical SMILES for 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline is COc1ccc2c(C(c3ccccc3Oc3ccccc3N)c3c[nH]c4cc(OC)ccc34)c[nH]c2c1.
What is the InChIKey of 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline?
The InChIKey is YHJDMGOTFNINIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-35-19-11-13-21-24(17-33-27(21)15-19)31(25-18-34-28-16-20(36-2)12-14-22(25)28)23-7-3-5-9-29(23)37-30-10-6-4-8-26(30)32/h3-18,31,33-34H,32H2,1-2H3.
What are the key properties of 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline?
2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline has a molecular weight of 489.58 g/mol, XLogP of 7.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(6-methoxy-1H-indol-3-yl)methyl]phenoxy]aniline is sourced from PubChem (CID 132529278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).