4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline

C27H27N3 — CID 2848664

IUPAC4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline
SMILESCc1[nH]c2ccccc2c1C(c1ccc(N(C)C)cc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C27H27N3/c1-17-25(21-9-5-7-11-23(21)28-17)27(19-13-15-20(16-14-19)30(3)4)26-18(2)29-24-12-8-6-10-22(24)26/h5-16,27-29H,1-4H3
InChIKeyMXLFNKPVXKBMJF-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.51
Rot. Bonds4

About 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline

4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline (PubChem CID 2848664) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline
PubChem CID2848664
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline
SMILESCc1[nH]c2ccccc2c1C(c1ccc(N(C)C)cc1)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C27H27N3/c1-17-25(21-9-5-7-11-23(21)28-17)27(19-13-15-20(16-14-19)30(3)4)26-18(2)29-24-12-8-6-10-22(24)26/h5-16,27-29H,1-4H3
InChIKeyMXLFNKPVXKBMJF-UHFFFAOYSA-N
XLogP6.51
TPSA34.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)-(2-methyl-1H-indol-3-yl)methyl]-2-methyl-1H-indole
CID 4198221
2-methyl-3-[(2-methyl-1H-indol-3-yl)-naphthalen-1-ylmethyl]-1H-indole
CID 2849002
2-methyl-3-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 5013748
4-[[4-(dimethylamino)phenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 163325546
4-[dimethylamino-(2-methyl-1H-indol-3-yl)methyl]benzoic acid
CID 110453404
1-N,1-N-dimethyl-1-(2-methyl-1H-indol-3-yl)propane-1,2-diamine
CID 82289370
N',N'-dimethyl-2-(2-methyl-1H-indol-3-yl)propanehydrazide
CID 116848101
2-(dimethylamino)-2-(2-methyl-1H-indol-3-yl)acetamide
CID 116914751
3-(dimethylamino)-3-(2-methyl-1H-indol-3-yl)propan-1-ol
CID 116907669
(1S)-2,2-dimethyl-1-(2-methyl-1H-indol-3-yl)propan-1-amine
CID 131384165
(1S)-1-(2-methyl-1H-indol-3-yl)ethane-1,2-diamine
CID 131198811
1-amino-1-(2-methyl-1H-indol-3-yl)propan-2-ol
CID 116859564

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline (CID 2848664) is 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline is Cc1[nH]c2ccccc2c1C(c1ccc(N(C)C)cc1)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline?
The InChIKey is MXLFNKPVXKBMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-17-25(21-9-5-7-11-23(21)28-17)27(19-13-15-20(16-14-19)30(3)4)26-18(2)29-24-12-8-6-10-22(24)26/h5-16,27-29H,1-4H3.
What are the key properties of 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline?
4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline has a molecular weight of 393.53 g/mol, XLogP of 6.51, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methyl-1H-indol-3-yl)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 2848664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).