2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine

C27H29BrN2O2 — CID 122187876

IUPAC2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CN(CCc2c(C)[nH]c3ccc(Br)cc23)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29BrN2O2/c1-19-25(26-16-22(28)8-13-27(26)29-19)14-15-30(17-20-4-9-23(31-2)10-5-20)18-21-6-11-24(32-3)12-7-21/h4-13,16,29H,14-15,17-18H2,1-3H3
InChIKeyPKMDOLVWHVJCDU-UHFFFAOYSA-N
MW493.45 g/mol
LogP6.50
Rot. Bonds9

About 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine

2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine (PubChem CID 122187876) has the molecular formula C27H29BrN2O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
PubChem CID122187876
Molecular FormulaC27H29BrN2O2
Molecular Weight493.45 g/mol
Exact Mass492.14
IUPAC Name2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccc(CN(CCc2c(C)[nH]c3ccc(Br)cc23)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29BrN2O2/c1-19-25(26-16-22(28)8-13-27(26)29-19)14-15-30(17-20-4-9-23(31-2)10-5-20)18-21-6-11-24(32-3)12-7-21/h4-13,16,29H,14-15,17-18H2,1-3H3
InChIKeyPKMDOLVWHVJCDU-UHFFFAOYSA-N
XLogP6.50
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-2-methylpropan-2-amine;hydrochloride
CID 21313373
2-(2,5-dimethyl-1H-indol-3-yl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 45497570
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 1494111
4-(5-bromo-2-methyl-1H-indol-3-yl)butan-2-amine
CID 82502209
4-amino-N-benzyl-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]butanamide
CID 10293116
1-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158038
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methylphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158115
methyl 3-[4-[[[4-(3-methoxy-3-oxoprop-1-enyl)phenyl]methyl-[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enoate
CID 71960369
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
1-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
CID 2158125
1-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 4189889
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine (CID 122187876) is 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine is COc1ccc(CN(CCc2c(C)[nH]c3ccc(Br)cc23)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is PKMDOLVWHVJCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O2/c1-19-25(26-16-22(28)8-13-27(26)29-19)14-15-30(17-20-4-9-23(31-2)10-5-20)18-21-6-11-24(32-3)12-7-21/h4-13,16,29H,14-15,17-18H2,1-3H3.
What are the key properties of 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine?
2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 493.45 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 122187876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).