propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

C62H65N9O7 — CID 146411248

IUPACpropan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(CCN(C)C)cc3)n(Cc3ccc(-c4c(-c5ccc(NCCNC(C)=O)cc5)[nH]c5ncc(C(=O)OC(C)C)cc45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)cc23)ccc1C
InChIInChI=1S/C62H65N9O7/c1-11-53(73)67-51-31-44(16-13-38(51)7)56-50-30-47(62(76)78-37(5)6)34-66-60(50)71(58(56)42-17-14-40(15-18-42)25-28-70(9)10)35-45-20-19-43(32-52(45)68-54(74)12-2)55-49-29-46(61(75)77-36(3)4)33-65-59(49)69-57(55)41-21-23-48(24-22-41)64-27-26-63-39(8)72/h11-24,29-34,36-37,64H,1-2,25-28,35H2,3-10H3,(H,63,72)(H,65,69)(H,67,73)(H,68,74)
InChIKeyVMPVSNIGGJZYKK-UHFFFAOYSA-N
MW1048.26 g/mol
LogP10.97
Rot. Bonds21

About propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146411248) has the molecular formula C62H65N9O7 and a molecular weight of 1048.26 g/mol. Its IUPAC name is propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID146411248
Molecular FormulaC62H65N9O7
Molecular Weight1048.26 g/mol
Exact Mass1047.50
IUPAC Namepropan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESC=CC(=O)Nc1cc(-c2c(-c3ccc(CCN(C)C)cc3)n(Cc3ccc(-c4c(-c5ccc(NCCNC(C)=O)cc5)[nH]c5ncc(C(=O)OC(C)C)cc45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)cc23)ccc1C
InChIInChI=1S/C62H65N9O7/c1-11-53(73)67-51-31-44(16-13-38(51)7)56-50-30-47(62(76)78-37(5)6)34-66-60(50)71(58(56)42-17-14-40(15-18-42)25-28-70(9)10)35-45-20-19-43(32-52(45)68-54(74)12-2)55-49-29-46(61(75)77-36(3)4)33-65-59(49)69-57(55)41-21-23-48(24-22-41)64-27-26-63-39(8)72/h11-24,29-34,36-37,64H,1-2,25-28,35H2,3-10H3,(H,63,72)(H,65,69)(H,67,73)(H,68,74)
InChIKeyVMPVSNIGGJZYKK-UHFFFAOYSA-N
XLogP10.97
TPSA201.67 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.26
LogP ≤ 510.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate (CID 146411248) is propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(CCN(C)C)cc3)n(Cc3ccc(-c4c(-c5ccc(NCCNC(C)=O)cc5)[nH]c5ncc(C(=O)OC(C)C)cc45)cc3NC(=O)C=C)c3ncc(C(=O)OC(C)C)cc23)ccc1C.
What is the InChIKey of propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is VMPVSNIGGJZYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H65N9O7/c1-11-53(73)67-51-31-44(16-13-38(51)7)56-50-30-47(62(76)78-37(5)6)34-66-60(50)71(58(56)42-17-14-40(15-18-42)25-28-70(9)10)35-45-20-19-43(32-52(45)68-54(74)12-2)55-49-29-46(61(75)77-36(3)4)33-65-59(49)69-57(55)41-21-23-48(24-22-41)64-27-26-63-39(8)72/h11-24,29-34,36-37,64H,1-2,25-28,35H2,3-10H3,(H,63,72)(H,65,69)(H,67,73)(H,68,74).
What are the key properties of propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate?
propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 1048.26 g/mol, XLogP of 10.97, 21 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-[[4-[2-[4-(2-acetamidoethylamino)phenyl]-5-propan-2-yloxycarbonyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(prop-2-enoylamino)phenyl]methyl]-2-[4-[2-(dimethylamino)ethyl]phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146411248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).