3-[(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]-1,7-dimethylindole-6-carboxylic acid

C40H45Cl2N5O4 — CID 145363534

IUPAC3-[(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]-1,7-dimethylindole-6-carboxylic acid
SMILESCc1cc(OCCC/C(=C\c2cn(C)c3c(C)c(C(=O)O)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc(C)c1Cl
InChIInChI=1S/C40H45Cl2N5O4/c1-22-16-30(17-23(2)37(22)42)51-15-9-10-28(18-29-20-46(7)39-25(4)31(40(49)50)11-12-33(29)39)32-13-14-34(41)36(35-26(5)45-47(8)27(35)6)38(32)44-24(3)19-43-21-48/h11-14,16-18,20-21,24,44H,9-10,15,19H2,1-8H3,(H,43,48)(H,49,50)/b28-18+/t24-/m1/s1
InChIKeyYTNURLIPBCOOTJ-WVWWYIFQSA-N
MW730.74 g/mol
LogP9.07
Rot. Bonds14

About 3-[(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]-1,7-dimethylindole-6-carboxylic acid

3-[(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]-1,7-dimethylindole-6-carboxylic acid (PubChem CID 145363534) has the molecular formula C40H45Cl2N5O4 and a molecular weight of 730.74 g/mol. Its IUPAC name is 3-[(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]-1,7-dimethylindole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(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]-1,7-dimethylindole-6-carboxylic acid
PubChem CID145363534
Molecular FormulaC40H45Cl2N5O4
Molecular Weight730.74 g/mol
Exact Mass729.28
IUPAC Name3-[(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]-1,7-dimethylindole-6-carboxylic acid
SMILESCc1cc(OCCC/C(=C\c2cn(C)c3c(C)c(C(=O)O)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc(C)c1Cl
InChIInChI=1S/C40H45Cl2N5O4/c1-22-16-30(17-23(2)37(22)42)51-15-9-10-28(18-29-20-46(7)39-25(4)31(40(49)50)11-12-33(29)39)32-13-14-34(41)36(35-26(5)45-47(8)27(35)6)38(32)44-24(3)19-43-21-48/h11-14,16-18,20-21,24,44H,9-10,15,19H2,1-8H3,(H,43,48)(H,49,50)/b28-18+/t24-/m1/s1
InChIKeyYTNURLIPBCOOTJ-WVWWYIFQSA-N
XLogP9.07
TPSA110.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.74
LogP ≤ 59.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
6-chloro-3-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-2-[4-chloro-2-(2-formamidoethylamino)-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-1-methylindole-5-carboxylic acid;ethane
CID 145363393
7-[(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]-5-[2-(dimethylamino)ethoxy]-1-(pyridin-2-ylmethyl)indole-2-carboxylic acid
CID 145363776
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
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
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
N-[(2R)-2-[3-chloro-6-[(E)-5-(4-chloro-3,5-dimethylphenoxy)-1-(5-formyl-1-methylindol-3-yl)pent-1-en-2-yl]-2-[(Z)-4-ethylimino-2-(methylideneamino)pent-2-en-3-yl]anilino]propyl]formamide
CID 145364454
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-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
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
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
7-[2-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-formyl-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]ethyl-methylamino]-1-methyl-5-(2-pyrrolidin-1-ylethylamino)indole-3-carboxylic acid
CID 145363632

Frequently Asked Questions

What is the IUPAC name of 3-[(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]-1,7-dimethylindole-6-carboxylic acid?
The IUPAC name of 3-[(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]-1,7-dimethylindole-6-carboxylic acid (CID 145363534) is 3-[(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]-1,7-dimethylindole-6-carboxylic acid.
What is the SMILES notation for 3-[(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]-1,7-dimethylindole-6-carboxylic acid?
The canonical SMILES for 3-[(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]-1,7-dimethylindole-6-carboxylic acid is Cc1cc(OCCC/C(=C\c2cn(C)c3c(C)c(C(=O)O)ccc23)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c2N[C@H](C)CNC=O)cc(C)c1Cl.
What is the InChIKey of 3-[(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]-1,7-dimethylindole-6-carboxylic acid?
The InChIKey is YTNURLIPBCOOTJ-WVWWYIFQSA-N. The full InChI is InChI=1S/C40H45Cl2N5O4/c1-22-16-30(17-23(2)37(22)42)51-15-9-10-28(18-29-20-46(7)39-25(4)31(40(49)50)11-12-33(29)39)32-13-14-34(41)36(35-26(5)45-47(8)27(35)6)38(32)44-24(3)19-43-21-48/h11-14,16-18,20-21,24,44H,9-10,15,19H2,1-8H3,(H,43,48)(H,49,50)/b28-18+/t24-/m1/s1.
What are the key properties of 3-[(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]-1,7-dimethylindole-6-carboxylic acid?
3-[(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]-1,7-dimethylindole-6-carboxylic acid has a molecular weight of 730.74 g/mol, XLogP of 9.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-1,7-dimethylindole-6-carboxylic acid is sourced from PubChem (CID 145363534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).