3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

C45H42Br2Cl2N4O10 — CID 87893501

IUPAC3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl.COc1cc2c(CC(=O)NC(C)CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl
InChIInChI=1S/C23H22BrClN2O5.C22H20BrClN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19;1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30);4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyQQJXEDDCMJRESX-UHFFFAOYSA-N
MW1029.56 g/mol
LogP8.78
Rot. Bonds13

About 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid

3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (PubChem CID 87893501) has the molecular formula C45H42Br2Cl2N4O10 and a molecular weight of 1029.56 g/mol. Its IUPAC name is 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
PubChem CID87893501
Molecular FormulaC45H42Br2Cl2N4O10
Molecular Weight1029.56 g/mol
Exact Mass1026.06
IUPAC Name3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
SMILESCOc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl.COc1cc2c(CC(=O)NC(C)CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl
InChIInChI=1S/C23H22BrClN2O5.C22H20BrClN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19;1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30);4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30)
InChIKeyQQJXEDDCMJRESX-UHFFFAOYSA-N
XLogP8.78
TPSA195.26 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.56
LogP ≤ 58.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485462
2-[[2-[6-chloro-1-(4-fluorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 69485542
N-butan-2-yl-2-[6-chloro-1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 69486050
2-[1-(4-bromobenzoyl)-6-fluoro-5-methoxy-2-methylindol-3-yl]-N-propan-2-ylacetamide
CID 69487790
2-[6-chloro-1-[4-(difluoromethoxy)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 18453578
N-butan-2-yl-2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzenecarbothioyl)indol-3-yl]acetamide
CID 87854240
3-[[2-[1-(4-chlorobenzoyl)-6-fluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid
CID 69487231
methyl 2-[6-chloro-5-methoxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetate
CID 91081498
3-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-chlorobenzoyl)-4,6-difluoro-5-hydroxy-2-methylindol-3-yl]acetyl]amino]propanoic acid
CID 87895671
2-[1-(4-bromobenzoyl)-6-chloro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453555
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
2-[6-chloro-5-methoxy-2-methyl-1-[4-(trifluoromethyl)benzoyl]indol-3-yl]-N-ethylacetamide
CID 69488215

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid (CID 87893501) is 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is COc1cc2c(CC(=O)NC(C)C(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl.COc1cc2c(CC(=O)NC(C)CC(=O)O)c(C)n(C(=O)c3ccc(Br)cc3)c2cc1Cl.
What is the InChIKey of 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
The InChIKey is QQJXEDDCMJRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O5.C22H20BrClN2O5/c1-12(8-22(29)30)26-21(28)10-16-13(2)27(23(31)14-4-6-15(24)7-5-14)19-11-18(25)20(32-3)9-17(16)19;1-11(22(29)30)25-20(27)9-15-12(2)26(21(28)13-4-6-14(23)7-5-13)18-10-17(24)19(31-3)8-16(15)18/h4-7,9,11-12H,8,10H2,1-3H3,(H,26,28)(H,29,30);4-8,10-11H,9H2,1-3H3,(H,25,27)(H,29,30).
What are the key properties of 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid?
3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid has a molecular weight of 1029.56 g/mol, XLogP of 8.78, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]butanoic acid;2-[[2-[1-(4-bromobenzoyl)-6-chloro-5-methoxy-2-methylindol-3-yl]acetyl]amino]propanoic acid is sourced from PubChem (CID 87893501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).