(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide

C28H30N6O3 — CID 17038121

IUPAC(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C28H30N6O3/c1-18-15-19(2)32-28(31-18)34-27(33-26(35)12-9-20-7-5-6-8-25(20)37-4)29-14-13-21-17-30-24-16-22(36-3)10-11-23(21)24/h5-12,15-17,30H,13-14H2,1-4H3,(H2,29,31,32,33,34,35)/b12-9+
InChIKeyLDQVAWLDZOKEOF-FMIVXFBMSA-N
MW498.59 g/mol
LogP4.43
Rot. Bonds8

About (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 17038121) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID17038121
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1
InChIInChI=1S/C28H30N6O3/c1-18-15-19(2)32-28(31-18)34-27(33-26(35)12-9-20-7-5-6-8-25(20)37-4)29-14-13-21-17-30-24-16-22(36-3)10-11-23(21)24/h5-12,15-17,30H,13-14H2,1-4H3,(H2,29,31,32,33,34,35)/b12-9+
InChIKeyLDQVAWLDZOKEOF-FMIVXFBMSA-N
XLogP4.43
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(furan-2-yl)prop-2-enamide
CID 17038122
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)urea
CID 17038126
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2718739
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17038124
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4873834
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4873887
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(4-methylphenyl)sulfanylacetamide
CID 17354835
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089867
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]thiourea
CID 17089973

Frequently Asked Questions

What is the IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 17038121) is (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccc2c(CC/N=C(\NC(=O)/C=C/c3ccccc3OC)Nc3nc(C)cc(C)n3)c[nH]c2c1.
What is the InChIKey of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is LDQVAWLDZOKEOF-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-18-15-19(2)32-28(31-18)34-27(33-26(35)12-9-20-7-5-6-8-25(20)37-4)29-14-13-21-17-30-24-16-22(36-3)10-11-23(21)24/h5-12,15-17,30H,13-14H2,1-4H3,(H2,29,31,32,33,34,35)/b12-9+.
What are the key properties of (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 498.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17038121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).