9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid

C59H52N12O9 — CID 158971211

IUPAC9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid
SMILESCc1cn(-c2ccc3c(c2)c2cc(C(=O)O)ccc2n3CCC(N)=O)cn1.Cc1nccn1-c1ccc2c(c1)c1ccc(C(=O)O)cc1n2CCC(N)=O.NC(=O)CCn1c2ccc(C(=O)O)cc2c2ccc(-n3ccnc3)cc21
InChIInChI=1S/2C20H18N4O3.C19H16N4O3/c1-12-22-7-9-23(12)14-3-5-17-16(11-14)15-4-2-13(20(26)27)10-18(15)24(17)8-6-19(21)25;1-12-10-23(11-22-12)14-3-5-18-16(9-14)15-8-13(20(26)27)2-4-17(15)24(18)7-6-19(21)25;20-18(24)5-7-23-16-4-1-12(19(25)26)9-15(16)14-3-2-13(10-17(14)23)22-8-6-21-11-22/h2-5,7,9-11H,6,8H2,1H3,(H2,21,25)(H,26,27);2-5,8-11H,6-7H2,1H3,(H2,21,25)(H,26,27);1-4,6,8-11H,5,7H2,(H2,20,24)(H,25,26)
InChIKeyJNVOAVLUGVTBBV-UHFFFAOYSA-N
MW1073.14 g/mol
LogP8.28
Rot. Bonds15

About 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid

9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid (PubChem CID 158971211) has the molecular formula C59H52N12O9 and a molecular weight of 1073.14 g/mol. Its IUPAC name is 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid
PubChem CID158971211
Molecular FormulaC59H52N12O9
Molecular Weight1073.14 g/mol
Exact Mass1072.40
IUPAC Name9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid
SMILESCc1cn(-c2ccc3c(c2)c2cc(C(=O)O)ccc2n3CCC(N)=O)cn1.Cc1nccn1-c1ccc2c(c1)c1ccc(C(=O)O)cc1n2CCC(N)=O.NC(=O)CCn1c2ccc(C(=O)O)cc2c2ccc(-n3ccnc3)cc21
InChIInChI=1S/2C20H18N4O3.C19H16N4O3/c1-12-22-7-9-23(12)14-3-5-17-16(11-14)15-4-2-13(20(26)27)10-18(15)24(17)8-6-19(21)25;1-12-10-23(11-22-12)14-3-5-18-16(9-14)15-8-13(20(26)27)2-4-17(15)24(18)7-6-19(21)25;20-18(24)5-7-23-16-4-1-12(19(25)26)9-15(16)14-3-2-13(10-17(14)23)22-8-6-21-11-22/h2-5,7,9-11H,6,8H2,1H3,(H2,21,25)(H,26,27);2-5,8-11H,6-7H2,1H3,(H2,21,25)(H,26,27);1-4,6,8-11H,5,7H2,(H2,20,24)(H,25,26)
InChIKeyJNVOAVLUGVTBBV-UHFFFAOYSA-N
XLogP8.28
TPSA309.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001073.14
LogP ≤ 58.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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Related Compounds

3-[3-[methyl-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[(3S)-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-3-[(4-phenylbenzoyl)amino]butanoyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]amino]propylcarbamoyl]benzoic acid
CID 90670660
2-[4-[[2-Butyl-4-methyl-6-(phenylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519387
52-Ethyl-21,32-dioxo-15,38,52-triaza-12,41-diazoniaundecacyclo[41.2.2.27,10.217,20.233,36.12,6.112,15.122,26.125,28.127,31.138,41]nonapentaconta-1(45),2(59),3,5,7(58),8,10(57),12(56),13,17(55),18,20(54),22(53),23,25,27,29,31(51),33,35,39,41(48),43,46,49-pentacosaene-59-carboxylic acid dibromide
CID 44578357
1-Cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenyl-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276071
9-(3-Amino-3-oxopropyl)-6-[4-(trifluoromethyl)imidazol-1-yl]carbazole-3-carboxylic acid
CID 146663322
tetrakis(4-[[(2S)-2-cyclohexyl-2-[2-(4-methylphenyl)benzimidazol-1-yl]acetyl]amino]-3-(trifluoromethyl)benzoic acid);ethane
CID 157725704
1-(4-Methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 158724422
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 158884022
1-(2-Methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyrazin-2-ylindole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159053315
1-(2-Methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159500266
1-(2-Methylpyrimidin-4-yl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[6-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid
CID 159845459
1-(5-Fluoro-2-pyridinyl)indole-5-carboxylic acid;1-pyridin-2-ylindole-5-carboxylic acid;1-pyridin-3-ylindole-5-carboxylic acid;1-pyridin-4-ylindole-5-carboxylic acid;1-pyrimidin-5-ylindole-5-carboxylic acid;1-[5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid
CID 160060356

Frequently Asked Questions

What is the IUPAC name of 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid?
The IUPAC name of 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid (CID 158971211) is 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid.
What is the SMILES notation for 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid?
The canonical SMILES for 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid is Cc1cn(-c2ccc3c(c2)c2cc(C(=O)O)ccc2n3CCC(N)=O)cn1.Cc1nccn1-c1ccc2c(c1)c1ccc(C(=O)O)cc1n2CCC(N)=O.NC(=O)CCn1c2ccc(C(=O)O)cc2c2ccc(-n3ccnc3)cc21.
What is the InChIKey of 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid?
The InChIKey is JNVOAVLUGVTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H18N4O3.C19H16N4O3/c1-12-22-7-9-23(12)14-3-5-17-16(11-14)15-4-2-13(20(26)27)10-18(15)24(17)8-6-19(21)25;1-12-10-23(11-22-12)14-3-5-18-16(9-14)15-8-13(20(26)27)2-4-17(15)24(18)7-6-19(21)25;20-18(24)5-7-23-16-4-1-12(19(25)26)9-15(16)14-3-2-13(10-17(14)23)22-8-6-21-11-22/h2-5,7,9-11H,6,8H2,1H3,(H2,21,25)(H,26,27);2-5,8-11H,6-7H2,1H3,(H2,21,25)(H,26,27);1-4,6,8-11H,5,7H2,(H2,20,24)(H,25,26).
What are the key properties of 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid?
9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid has a molecular weight of 1073.14 g/mol, XLogP of 8.28, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-amino-3-oxopropyl)-7-imidazol-1-ylcarbazole-3-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(2-methylimidazol-1-yl)carbazole-2-carboxylic acid;9-(3-amino-3-oxopropyl)-6-(4-methylimidazol-1-yl)carbazole-3-carboxylic acid is sourced from PubChem (CID 158971211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).