ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

C45H45ClF3N5O7 — CID 164613109

IUPACethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H45ClF3N5O7/c1-5-61-44(60)39-37(29-17-16-27(46)22-33(29)50-39)40(42(58)52-45(2,3)4)54(23-25-20-31(47)38(49)32(48)21-25)36(56)15-10-8-6-7-9-12-26-13-11-14-28-30(26)24-53(43(28)59)34-18-19-35(55)51-41(34)57/h11,13-14,16-17,20-22,34,40,50H,5-8,10,15,18-19,23-24H2,1-4H3,(H,52,58)(H,51,55,57)
InChIKeyPWKVSHYUQVVESP-UHFFFAOYSA-N
MW860.33 g/mol
LogP7.16
Rot. Bonds13

About ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate

ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 164613109) has the molecular formula C45H45ClF3N5O7 and a molecular weight of 860.33 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
PubChem CID164613109
Molecular FormulaC45H45ClF3N5O7
Molecular Weight860.33 g/mol
Exact Mass859.30
IUPAC Nameethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H45ClF3N5O7/c1-5-61-44(60)39-37(29-17-16-27(46)22-33(29)50-39)40(42(58)52-45(2,3)4)54(23-25-20-31(47)38(49)32(48)21-25)36(56)15-10-8-6-7-9-12-26-13-11-14-28-30(26)24-53(43(28)59)34-18-19-35(55)51-41(34)57/h11,13-14,16-17,20-22,34,40,50H,5-8,10,15,18-19,23-24H2,1-4H3,(H,52,58)(H,51,55,57)
InChIKeyPWKVSHYUQVVESP-UHFFFAOYSA-N
XLogP7.16
TPSA157.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.33
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-2-(tert-butylamino)-1-{N-[(3,4-difluorophenyl)methyl]formamido}-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 56839179
3-[(1S)-2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 73345928
ethyl 3-[2-(tert-butylamino)-1-[7-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hept-6-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 164627691
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(2-methylpropyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693585
1-O-tert-butyl 2-O-ethyl 3-[1-[acetyl(benzyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 66693687
3-[2-(tert-butylamino)-1-[formyl-[(2,3,4-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 87111122
ethyl 3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 87111136
3-[2-(tert-butylamino)-1-[(4-fluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 87111232
ethyl 3-[2-(tert-butylamino)-1-[formyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 87111280
1-O-tert-butyl 2-O-ethyl 3-[1-[benzyl(formyl)amino]-2-(cyclohexylamino)-2-oxoethyl]-6-chloroindole-1,2-dicarboxylate
CID 87111300
3-[2-(tert-butylamino)-1-[(2,3-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 87111604

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 164613109) is ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1cc(F)c(F)c(F)c1)C(=O)CCCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is PWKVSHYUQVVESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45ClF3N5O7/c1-5-61-44(60)39-37(29-17-16-27(46)22-33(29)50-39)40(42(58)52-45(2,3)4)54(23-25-20-31(47)38(49)32(48)21-25)36(56)15-10-8-6-7-9-12-26-13-11-14-28-30(26)24-53(43(28)59)34-18-19-35(55)51-41(34)57/h11,13-14,16-17,20-22,34,40,50H,5-8,10,15,18-19,23-24H2,1-4H3,(H,52,58)(H,51,55,57).
What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 860.33 g/mol, XLogP of 7.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(tert-butylamino)-1-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl-[(3,4,5-trifluorophenyl)methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 164613109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).