2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide

C22H19BrN4O4 — CID 69002066

IUPAC2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2[nH]cc(CC(N)=O)c32)cc(Br)c1OC
InChIInChI=1S/C22H19BrN4O4/c1-29-16-6-10(5-14(23)21(16)30-2)18-12-3-4-15-19(11(9-27-15)7-17(25)28)20(12)31-22(26)13(18)8-24/h3-6,9,18,27H,7,26H2,1-2H3,(H2,25,28)
InChIKeyGKCZHHBTRCHQAP-UHFFFAOYSA-N
MW483.32 g/mol
LogP3.19
Rot. Bonds5

About 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide

2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide (PubChem CID 69002066) has the molecular formula C22H19BrN4O4 and a molecular weight of 483.32 g/mol. Its IUPAC name is 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide.

Molecular Properties

Compound Name2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
PubChem CID69002066
Molecular FormulaC22H19BrN4O4
Molecular Weight483.32 g/mol
Exact Mass482.06
IUPAC Name2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide
SMILESCOc1cc(C2C(C#N)=C(N)Oc3c2ccc2[nH]cc(CC(N)=O)c32)cc(Br)c1OC
InChIInChI=1S/C22H19BrN4O4/c1-29-16-6-10(5-14(23)21(16)30-2)18-12-3-4-15-19(11(9-27-15)7-17(25)28)20(12)31-22(26)13(18)8-24/h3-6,9,18,27H,7,26H2,1-2H3,(H2,25,28)
InChIKeyGKCZHHBTRCHQAP-UHFFFAOYSA-N
XLogP3.19
TPSA136.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.32
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3,4,5-trimethoxyphenyl)-4,7-dihydropyrano[2,3-e]indole-3-carbonitrile
CID 16738445
N-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]-2-chloroacetamide
CID 10205969
(4S)-2,7-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
CID 51688662
[2-amino-3-[[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-oxopropyl] acetate
CID 59704207
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
(2S)-2,6-diamino-N-[2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]hexanamide
CID 143605920
(4S)-2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1281946
2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 69083077
[1-[[(4R)-2,8-diamino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4H-chromen-7-yl]amino]-3-(9H-fluoren-9-yl)-1-oxopropan-2-yl]carbamic acid
CID 67148511
2-amino-4-(3-bromo-5-ethoxy-4-methoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 2943493
(4S)-2-amino-8-methoxy-4-(5-methyl-1H-indol-3-yl)-4H-chromene-3-carbonitrile
CID 102222726
(4S)-2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1311878

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide?
The IUPAC name of 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide (CID 69002066) is 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide.
What is the SMILES notation for 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide?
The canonical SMILES for 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide is COc1cc(C2C(C#N)=C(N)Oc3c2ccc2[nH]cc(CC(N)=O)c32)cc(Br)c1OC.
What is the InChIKey of 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide?
The InChIKey is GKCZHHBTRCHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O4/c1-29-16-6-10(5-14(23)21(16)30-2)18-12-3-4-15-19(11(9-27-15)7-17(25)28)20(12)31-22(26)13(18)8-24/h3-6,9,18,27H,7,26H2,1-2H3,(H2,25,28).
What are the key properties of 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide?
2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide has a molecular weight of 483.32 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-bromo-4,5-dimethoxyphenyl)-3-cyano-4,7-dihydropyrano[2,3-e]indol-9-yl]acetamide is sourced from PubChem (CID 69002066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).