4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid

C47H53Cl2N5O3 — CID 145363600

IUPAC4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid
SMILESCNC[C@@H](C)Nc1c(/C(=C/c2ccc(OCc3ccccc3)c3c2cc(C(=O)O)n3C)CCCCc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C47H53Cl2N5O3/c1-28-22-34(23-29(2)44(28)49)16-12-13-17-35(37-19-20-39(48)43(45(37)51-30(3)26-50-6)42-31(4)52-54(8)32(42)5)24-36-18-21-41(57-27-33-14-10-9-11-15-33)46-38(36)25-40(47(55)56)53(46)7/h9-11,14-15,18-25,30,50-51H,12-13,16-17,26-27H2,1-8H3,(H,55,56)/b35-24+/t30-/m1/s1
InChIKeySFVPNZFGVHHSRR-IXWKBPLCSA-N
MW806.88 g/mol
LogP11.37
Rot. Bonds16

About 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid

4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid (PubChem CID 145363600) has the molecular formula C47H53Cl2N5O3 and a molecular weight of 806.88 g/mol. Its IUPAC name is 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid
PubChem CID145363600
Molecular FormulaC47H53Cl2N5O3
Molecular Weight806.88 g/mol
Exact Mass805.35
IUPAC Name4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid
SMILESCNC[C@@H](C)Nc1c(/C(=C/c2ccc(OCc3ccccc3)c3c2cc(C(=O)O)n3C)CCCCc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C
InChIInChI=1S/C47H53Cl2N5O3/c1-28-22-34(23-29(2)44(28)49)16-12-13-17-35(37-19-20-39(48)43(45(37)51-30(3)26-50-6)42-31(4)52-54(8)32(42)5)24-36-18-21-41(57-27-33-14-10-9-11-15-33)46-38(36)25-40(47(55)56)53(46)7/h9-11,14-15,18-25,30,50-51H,12-13,16-17,26-27H2,1-8H3,(H,55,56)/b35-24+/t30-/m1/s1
InChIKeySFVPNZFGVHHSRR-IXWKBPLCSA-N
XLogP11.37
TPSA93.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 511.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid with MolForge

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Related Compounds

5-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-2-[(Z)-2-(methylamino)ethenyl]benzoic acid
CID 145363477
1-[1-benzyl-7-[5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pentyl]indol-2-yl]ethanone;formaldehyde
CID 145363889
4-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-6-phenylmethoxyindole-2-carboxylic acid
CID 142748278
1-[8-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(propan-2-ylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-6-methyl-5,6-dihydronaphthalen-2-yl]ethenol
CID 145363761
7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 145363406
7-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1H-indole-2-carbaldehyde;ethane;formaldehyde;methoxyethane
CID 145363388
2-[3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-[2-(methylamino)ethylamino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-(1-methyl-1,2,4-triazol-3-yl)-4,5-dihydroindol-1-yl]acetaldehyde
CID 145363862
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-[2-formyl-1-(2-methoxyethyl)-5-methylindol-7-yl]pent-1-en-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)anilino]propyl]formamide;ethane
CID 145363601
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-phenylmethoxy-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid;ethane
CID 145363817
3-[1-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]butan-2-yl-methylamino]benzoic acid
CID 145363595

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid?
The IUPAC name of 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid (CID 145363600) is 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid.
What is the SMILES notation for 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid?
The canonical SMILES for 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid is CNC[C@@H](C)Nc1c(/C(=C/c2ccc(OCc3ccccc3)c3c2cc(C(=O)O)n3C)CCCCc2cc(C)c(Cl)c(C)c2)ccc(Cl)c1-c1c(C)nn(C)c1C.
What is the InChIKey of 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid?
The InChIKey is SFVPNZFGVHHSRR-IXWKBPLCSA-N. The full InChI is InChI=1S/C47H53Cl2N5O3/c1-28-22-34(23-29(2)44(28)49)16-12-13-17-35(37-19-20-39(48)43(45(37)51-30(3)26-50-6)42-31(4)52-54(8)32(42)5)24-36-18-21-41(57-27-33-14-10-9-11-15-33)46-38(36)25-40(47(55)56)53(46)7/h9-11,14-15,18-25,30,50-51H,12-13,16-17,26-27H2,1-8H3,(H,55,56)/b35-24+/t30-/m1/s1.
What are the key properties of 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid?
4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid has a molecular weight of 806.88 g/mol, XLogP of 11.37, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-6-(4-chloro-3,5-dimethylphenyl)-2-[4-chloro-2-[[(2R)-1-(methylamino)propan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]hex-1-enyl]-1-methyl-7-phenylmethoxyindole-2-carboxylic acid is sourced from PubChem (CID 145363600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).