4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide

C24H22BrClN4O — CID 67231113

IUPAC4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
SMILESCCN(CCc1c[nH]c2ccccc12)C(=O)c1cnc(C)nc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C24H22BrClN4O/c1-3-30(11-10-17-13-28-22-7-5-4-6-18(17)22)24(31)19-14-27-15(2)29-23(19)16-8-9-20(25)21(26)12-16/h4-9,12-14,28H,3,10-11H2,1-2H3
InChIKeyVDZQIYTWOBCJAQ-UHFFFAOYSA-N
MW497.82 g/mol
LogP6.05
Rot. Bonds6

About 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide

4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide (PubChem CID 67231113) has the molecular formula C24H22BrClN4O and a molecular weight of 497.82 g/mol. Its IUPAC name is 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
PubChem CID67231113
Molecular FormulaC24H22BrClN4O
Molecular Weight497.82 g/mol
Exact Mass496.07
IUPAC Name4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
SMILESCCN(CCc1c[nH]c2ccccc12)C(=O)c1cnc(C)nc1-c1ccc(Br)c(Cl)c1
InChIInChI=1S/C24H22BrClN4O/c1-3-30(11-10-17-13-28-22-7-5-4-6-18(17)22)24(31)19-14-27-15(2)29-23(19)16-8-9-20(25)21(26)12-16/h4-9,12-14,28H,3,10-11H2,1-2H3
InChIKeyVDZQIYTWOBCJAQ-UHFFFAOYSA-N
XLogP6.05
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.82
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-4-(4-fluorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide
CID 67231003
N-ethyl-3-(4-fluoro-3-methylphenyl)-N-[2-(1H-indol-3-yl)ethyl]pyrazine-2-carboxamide
CID 67232481
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]benzamide
CID 1057301
4-(3,4-dimethylphenyl)-N-[2-(1H-indol-3-yl)ethyl]-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 67232399
N-[2-(1H-indol-3-yl)ethyl]-N-[(4-methylphenyl)methyl]naphthalene-1-carboxamide
CID 1057302
N,N-diethyl-6-[2-(1H-indol-3-yl)ethylamino]pyridine-3-carboxamide
CID 109159691
2-[[(3-chlorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]-N,N-diethyl-1,3-thiazole-4-carboxamide
CID 42780420
N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-(methoxyamino)acetamide
CID 145368155
N-[2-(1H-indol-3-yl)ethyl]-2,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 77090076
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 42777758
2-chloro-6-fluoro-N-[2-(1H-indol-3-yl)ethyl]-N-methylbenzamide
CID 113083988
methyl 5-[ethyl-[2-(1H-indol-3-yl)ethyl]amino]-5-oxopentanoate
CID 23336475

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide (CID 67231113) is 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide is CCN(CCc1c[nH]c2ccccc12)C(=O)c1cnc(C)nc1-c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide?
The InChIKey is VDZQIYTWOBCJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrClN4O/c1-3-30(11-10-17-13-28-22-7-5-4-6-18(17)22)24(31)19-14-27-15(2)29-23(19)16-8-9-20(25)21(26)12-16/h4-9,12-14,28H,3,10-11H2,1-2H3.
What are the key properties of 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide?
4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide has a molecular weight of 497.82 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-chlorophenyl)-N-ethyl-N-[2-(1H-indol-3-yl)ethyl]-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 67231113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).