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

C42H41Cl2N5O7 — CID 164612398

IUPACethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C42H41Cl2N5O7/c1-5-56-41(55)36-35(29-18-17-27(44)21-31(29)45-36)37(39(53)47-42(2,3)4)49(22-24-13-15-26(43)16-14-24)34(51)12-7-6-9-25-10-8-11-28-30(25)23-48(40(28)54)32-19-20-33(50)46-38(32)52/h8,10-11,13-18,21,32,37,45H,5,7,12,19-20,22-23H2,1-4H3,(H,47,53)(H,46,50,52)
InChIKeyQAKKCPDYLWZXON-UHFFFAOYSA-N
MW798.72 g/mol
LogP6.23
Rot. Bonds10

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

ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (PubChem CID 164612398) has the molecular formula C42H41Cl2N5O7 and a molecular weight of 798.72 g/mol. Its IUPAC name is ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
PubChem CID164612398
Molecular FormulaC42H41Cl2N5O7
Molecular Weight798.72 g/mol
Exact Mass797.24
IUPAC Nameethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C42H41Cl2N5O7/c1-5-56-41(55)36-35(29-18-17-27(44)21-31(29)45-36)37(39(53)47-42(2,3)4)49(22-24-13-15-26(43)16-14-24)34(51)12-7-6-9-25-10-8-11-28-30(25)23-48(40(28)54)32-19-20-33(50)46-38(32)52/h8,10-11,13-18,21,32,37,45H,5,7,12,19-20,22-23H2,1-4H3,(H,47,53)(H,46,50,52)
InChIKeyQAKKCPDYLWZXON-UHFFFAOYSA-N
XLogP6.23
TPSA157.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.72
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate (CID 164612398) is ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
The InChIKey is QAKKCPDYLWZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41Cl2N5O7/c1-5-56-41(55)36-35(29-18-17-27(44)21-31(29)45-36)37(39(53)47-42(2,3)4)49(22-24-13-15-26(43)16-14-24)34(51)12-7-6-9-25-10-8-11-28-30(25)23-48(40(28)54)32-19-20-33(50)46-38(32)52/h8,10-11,13-18,21,32,37,45H,5,7,12,19-20,22-23H2,1-4H3,(H,47,53)(H,46,50,52).
What are the key properties of ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate?
ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate has a molecular weight of 798.72 g/mol, XLogP of 6.23, 10 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-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate is sourced from PubChem (CID 164612398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).