2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde

C65H75ClF3N11O5S2 — CID 171638829

IUPAC2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde
SMILESCNSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(CCCCCOCCOCCOCCN(N)/C=C(\N)CCc6ccc(Oc7nc8cc(-c9ccc%10c(ccn%10C)c9)c(Cl)cc8[nH]7)cc6C=O)CC5)cccc4n3CC(F)(F)F)s2)cc1
InChIInChI=1S/C65H75ClF3N11O5S2/c1-72-87-52-16-13-49(14-17-52)73-40-53-18-20-63(86-53)62-38-55-57(7-6-8-61(55)80(62)43-65(67,68)69)74-50-22-26-78(27-23-50)24-4-3-5-29-82-31-33-84-34-32-83-30-28-79(71)41-48(70)12-9-44-10-15-51(36-47(44)42-81)85-64-75-58-37-54(56(66)39-59(58)76-64)45-11-19-60-46(35-45)21-25-77(60)2/h6-8,10-11,13-21,25,35-39,41-42,50,72-74H,3-5,9,12,22-24,26-34,40,43,70-71H2,1-2H3,(H,75,76)/b48-41-
InChIKeyAIDVUVWADNFDAP-BCUHICPISA-N
MW1246.97 g/mol
LogP13.77
Rot. Bonds32

About 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde

2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde (PubChem CID 171638829) has the molecular formula C65H75ClF3N11O5S2 and a molecular weight of 1246.97 g/mol. Its IUPAC name is 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde
PubChem CID171638829
Molecular FormulaC65H75ClF3N11O5S2
Molecular Weight1246.97 g/mol
Exact Mass1245.50
IUPAC Name2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde
SMILESCNSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(CCCCCOCCOCCOCCN(N)/C=C(\N)CCc6ccc(Oc7nc8cc(-c9ccc%10c(ccn%10C)c9)c(Cl)cc8[nH]7)cc6C=O)CC5)cccc4n3CC(F)(F)F)s2)cc1
InChIInChI=1S/C65H75ClF3N11O5S2/c1-72-87-52-16-13-49(14-17-52)73-40-53-18-20-63(86-53)62-38-55-57(7-6-8-61(55)80(62)43-65(67,68)69)74-50-22-26-78(27-23-50)24-4-3-5-29-82-31-33-84-34-32-83-30-28-79(71)41-48(70)12-9-44-10-15-51(36-47(44)42-81)85-64-75-58-37-54(56(66)39-59(58)76-64)45-11-19-60-46(35-45)21-25-77(60)2/h6-8,10-11,13-21,25,35-39,41-42,50,72-74H,3-5,9,12,22-24,26-34,40,43,70-71H2,1-2H3,(H,75,76)/b48-41-
InChIKeyAIDVUVWADNFDAP-BCUHICPISA-N
XLogP13.77
TPSA187.14 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001246.97
LogP ≤ 513.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde with MolForge

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Related Compounds

5-[[5-[1-[2-[2-[2-[2-[2-[4-[[2-(3-anilinoprop-1-ynyl)-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-6-chloro-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638218
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[4-[[[6-(2-cyanopropan-2-yl)-3-pyridinyl]amino]methyl]phenyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171638368
5-[[6-chloro-5-[1-[2-[2-[2-[2-[2-[[1-methyl-5-[[2-[3-(3-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-3-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]indol-5-yl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 171638391
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[4-[[2-[5-[(4-methylsulfinylanilino)methyl]-1H-pyrrol-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171639010
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-[2-[1-[2-[2-[2-[2-[2-[[4-[[1-ethyl-2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]indol-4-yl]amino]cyclohexyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]ethyl]benzoic acid
CID 171638194
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-N-[2-[2-[2-[2-[2-[3-[2-[5-[4-[(E)-4-(dimethylamino)but-2-enoyl]-2-oxopiperazin-1-yl]thiophen-2-yl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-methylbenzamide
CID 176112164
5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-N-[9-[2-[5-[4-[(E)-4-(dimethylamino)but-2-enoyl]-2-oxopiperazin-1-yl]thiophen-2-yl]ethylamino]-9-oxononyl]-2-methylbenzamide
CID 176112236

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde?
The IUPAC name of 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde (CID 171638829) is 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde?
The canonical SMILES for 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde is CNSc1ccc(NCc2ccc(-c3cc4c(NC5CCN(CCCCCOCCOCCOCCN(N)/C=C(\N)CCc6ccc(Oc7nc8cc(-c9ccc%10c(ccn%10C)c9)c(Cl)cc8[nH]7)cc6C=O)CC5)cccc4n3CC(F)(F)F)s2)cc1.
What is the InChIKey of 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde?
The InChIKey is AIDVUVWADNFDAP-BCUHICPISA-N. The full InChI is InChI=1S/C65H75ClF3N11O5S2/c1-72-87-52-16-13-49(14-17-52)73-40-53-18-20-63(86-53)62-38-55-57(7-6-8-61(55)80(62)43-65(67,68)69)74-50-22-26-78(27-23-50)24-4-3-5-29-82-31-33-84-34-32-83-30-28-79(71)41-48(70)12-9-44-10-15-51(36-47(44)42-81)85-64-75-58-37-54(56(66)39-59(58)76-64)45-11-19-60-46(35-45)21-25-77(60)2/h6-8,10-11,13-21,25,35-39,41-42,50,72-74H,3-5,9,12,22-24,26-34,40,43,70-71H2,1-2H3,(H,75,76)/b48-41-.
What are the key properties of 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde?
2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde has a molecular weight of 1246.97 g/mol, XLogP of 13.77, 32 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-amino-4-[amino-[2-[2-[2-[5-[4-[[2-[5-[[4-(methylaminosulfanyl)anilino]methyl]thiophen-2-yl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]pentoxy]ethoxy]ethoxy]ethyl]amino]but-3-enyl]-5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 171638829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).