2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine

C23H23BrN4 — CID 143779104

IUPAC2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine
SMILESCc1cc(Nc2cc(Br)c(NCCc3c[nH]c4ccccc34)cc2C)ccn1
InChIInChI=1S/C23H23BrN4/c1-15-11-23(20(24)13-22(15)28-18-8-10-25-16(2)12-18)26-9-7-17-14-27-21-6-4-3-5-19(17)21/h3-6,8,10-14,26-27H,7,9H2,1-2H3,(H,25,28)
InChIKeyTYCZGVVLOVTBRO-UHFFFAOYSA-N
MW435.37 g/mol
LogP6.34
Rot. Bonds6

About 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine

2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine (PubChem CID 143779104) has the molecular formula C23H23BrN4 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine
PubChem CID143779104
Molecular FormulaC23H23BrN4
Molecular Weight435.37 g/mol
Exact Mass434.11
IUPAC Name2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine
SMILESCc1cc(Nc2cc(Br)c(NCCc3c[nH]c4ccccc34)cc2C)ccn1
InChIInChI=1S/C23H23BrN4/c1-15-11-23(20(24)13-22(15)28-18-8-10-25-16(2)12-18)26-9-7-17-14-27-21-6-4-3-5-19(17)21/h3-6,8,10-14,26-27H,7,9H2,1-2H3,(H,25,28)
InChIKeyTYCZGVVLOVTBRO-UHFFFAOYSA-N
XLogP6.34
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}

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Related Compounds

3-(1H-indol-3-yl)-N-(2-methyl-4-pyridinyl)propanamide
CID 78915659
2-N-(2,5-dimethylphenyl)-4-N-[2-(1H-indol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 112896700
5-bromo-N-[2-(1H-indol-3-yl)ethyl]-3-methylpyridin-2-amine
CID 84608837
N-(2,4-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215351
1-[4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]-2-pyridinyl]ethanol
CID 59555722
N-[2-(1H-indol-3-yl)ethyl]-1H-indol-3-amine
CID 91539379
4-N-[2-(1H-indol-3-yl)ethyl]-2-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 112896693
methyl 4-[4-[2-(1H-indol-3-yl)ethylamino]anilino]pyridine-2-carboxylate
CID 59555814
N-(3,5-dimethylphenyl)-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215354
N,N-diethyl-4-[2-(1H-indol-3-yl)ethylamino]pyridine-2-carboxamide
CID 109215333
5-bromo-2-ethoxy-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 1259485
4-N-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112922394

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine?
The IUPAC name of 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine (CID 143779104) is 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine.
What is the SMILES notation for 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine?
The canonical SMILES for 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine is Cc1cc(Nc2cc(Br)c(NCCc3c[nH]c4ccccc34)cc2C)ccn1.
What is the InChIKey of 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine?
The InChIKey is TYCZGVVLOVTBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4/c1-15-11-23(20(24)13-22(15)28-18-8-10-25-16(2)12-18)26-9-7-17-14-27-21-6-4-3-5-19(17)21/h3-6,8,10-14,26-27H,7,9H2,1-2H3,(H,25,28).
What are the key properties of 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine?
2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine has a molecular weight of 435.37 g/mol, XLogP of 6.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-N-[2-(1H-indol-3-yl)ethyl]-5-methyl-4-N-(2-methyl-4-pyridinyl)benzene-1,4-diamine is sourced from PubChem (CID 143779104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).