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

C43H53Cl2N5O4 — CID 145363601

IUPACN-[(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
SMILESCC.COCCn1c(C=O)cc2cc(C)cc(/C=C(\CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)n[nH]c4C)c3N[C@H](C)CNC=O)c21
InChIInChI=1S/C41H47Cl2N5O4.C2H6/c1-24-15-31(41-32(16-24)20-33(22-49)48(41)12-14-51-7)19-30(9-8-13-52-34-17-25(2)39(43)26(3)18-34)35-10-11-36(42)38(37-28(5)46-47-29(37)6)40(35)45-27(4)21-44-23-50;1-2/h10-11,15-20,22-23,27,45H,8-9,12-14,21H2,1-7H3,(H,44,50)(H,46,47);1-2H3/b30-19+;/t27-;/m1./s1
InChIKeyYVJZRDOLSPMYLQ-BVEVLCQJSA-N
MW774.83 g/mol
LogP10.31
Rot. Bonds17

About 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

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 (PubChem CID 145363601) has the molecular formula C43H53Cl2N5O4 and a molecular weight of 774.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID145363601
Molecular FormulaC43H53Cl2N5O4
Molecular Weight774.83 g/mol
Exact Mass773.35
IUPAC NameN-[(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
SMILESCC.COCCn1c(C=O)cc2cc(C)cc(/C=C(\CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)n[nH]c4C)c3N[C@H](C)CNC=O)c21
InChIInChI=1S/C41H47Cl2N5O4.C2H6/c1-24-15-31(41-32(16-24)20-33(22-49)48(41)12-14-51-7)19-30(9-8-13-52-34-17-25(2)39(43)26(3)18-34)35-10-11-36(42)38(37-28(5)46-47-29(37)6)40(35)45-27(4)21-44-23-50;1-2/h10-11,15-20,22-23,27,45H,8-9,12-14,21H2,1-7H3,(H,44,50)(H,46,47);1-2H3/b30-19+;/t27-;/m1./s1
InChIKeyYVJZRDOLSPMYLQ-BVEVLCQJSA-N
XLogP10.31
TPSA110.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.83
LogP ≤ 510.31
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-[3-[(1,7-dimethylindazol-5-yl)-methylamino]propyl]-7-(3,5-dimethyl-1H-pyrazol-4-yl)indole-2-carbaldehyde
CID 145363980
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
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
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
3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-6-carboxylic acid
CID 166730396

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COCCn1c(C=O)cc2cc(C)cc(/C=C(\CCCOc3cc(C)c(Cl)c(C)c3)c3ccc(Cl)c(-c4c(C)n[nH]c4C)c3N[C@H](C)CNC=O)c21.
What is the InChIKey of 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?
The InChIKey is YVJZRDOLSPMYLQ-BVEVLCQJSA-N. The full InChI is InChI=1S/C41H47Cl2N5O4.C2H6/c1-24-15-31(41-32(16-24)20-33(22-49)48(41)12-14-51-7)19-30(9-8-13-52-34-17-25(2)39(43)26(3)18-34)35-10-11-36(42)38(37-28(5)46-47-29(37)6)40(35)45-27(4)21-44-23-50;1-2/h10-11,15-20,22-23,27,45H,8-9,12-14,21H2,1-7H3,(H,44,50)(H,46,47);1-2H3/b30-19+;/t27-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 774.83 g/mol, XLogP of 10.31, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145363601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).