2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C74H61N15O8 — CID 139354101

IUPAC2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccccc1N(C)c1ccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(CCN(c3ccc(C4CC4)cc3)c3ccc4c(-c5cc6nccc(C(=O)O)c6[nH]5)nn(CCN(c5ccccc5)c5ccc6c(-c7cc8nccc(C(=O)O)c8[nH]7)nn(CCO)c6c5)c4c3)c2c1
InChIInChI=1S/C74H61N15O8/c1-84(61-10-6-7-11-65(61)97-2)46-18-21-49-62(36-46)87(81-69(49)58-39-55-66(78-58)52(72(91)92)24-27-75-55)33-31-86(45-16-14-43(15-17-45)42-12-13-42)48-20-22-50-63(37-48)88(82-70(50)59-40-56-67(79-59)53(73(93)94)25-28-76-56)32-30-85(44-8-4-3-5-9-44)47-19-23-51-64(38-47)89(34-35-90)83-71(51)60-41-57-68(80-60)54(74(95)96)26-29-77-57/h3-11,14-29,36-42,78-80,90H,12-13,30-35H2,1-2H3,(H,91,92)(H,93,94)(H,95,96)
InChIKeyMDTBSDVMHPUIEX-UHFFFAOYSA-N
MW1288.40 g/mol
LogP13.78
Rot. Bonds22

About 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 139354101) has the molecular formula C74H61N15O8 and a molecular weight of 1288.40 g/mol. Its IUPAC name is 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID139354101
Molecular FormulaC74H61N15O8
Molecular Weight1288.40 g/mol
Exact Mass1287.48
IUPAC Name2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCOc1ccccc1N(C)c1ccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(CCN(c3ccc(C4CC4)cc3)c3ccc4c(-c5cc6nccc(C(=O)O)c6[nH]5)nn(CCN(c5ccccc5)c5ccc6c(-c7cc8nccc(C(=O)O)c8[nH]7)nn(CCO)c6c5)c4c3)c2c1
InChIInChI=1S/C74H61N15O8/c1-84(61-10-6-7-11-65(61)97-2)46-18-21-49-62(36-46)87(81-69(49)58-39-55-66(78-58)52(72(91)92)24-27-75-55)33-31-86(45-16-14-43(15-17-45)42-12-13-42)48-20-22-50-63(37-48)88(82-70(50)59-40-56-67(79-59)53(73(93)94)25-28-76-56)32-30-85(44-8-4-3-5-9-44)47-19-23-51-64(38-47)89(34-35-90)83-71(51)60-41-57-68(80-60)54(74(95)96)26-29-77-57/h3-11,14-29,36-42,78-80,90H,12-13,30-35H2,1-2H3,(H,91,92)(H,93,94)(H,95,96)
InChIKeyMDTBSDVMHPUIEX-UHFFFAOYSA-N
XLogP13.78
TPSA290.58 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001288.40
LogP ≤ 513.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 139354101) is 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is COc1ccccc1N(C)c1ccc2c(-c3cc4nccc(C(=O)O)c4[nH]3)nn(CCN(c3ccc(C4CC4)cc3)c3ccc4c(-c5cc6nccc(C(=O)O)c6[nH]5)nn(CCN(c5ccccc5)c5ccc6c(-c7cc8nccc(C(=O)O)c8[nH]7)nn(CCO)c6c5)c4c3)c2c1.
What is the InChIKey of 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is MDTBSDVMHPUIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61N15O8/c1-84(61-10-6-7-11-65(61)97-2)46-18-21-49-62(36-46)87(81-69(49)58-39-55-66(78-58)52(72(91)92)24-27-75-55)33-31-86(45-16-14-43(15-17-45)42-12-13-42)48-20-22-50-63(37-48)88(82-70(50)59-40-56-67(79-59)53(73(93)94)25-28-76-56)32-30-85(44-8-4-3-5-9-44)47-19-23-51-64(38-47)89(34-35-90)83-71(51)60-41-57-68(80-60)54(74(95)96)26-29-77-57/h3-11,14-29,36-42,78-80,90H,12-13,30-35H2,1-2H3,(H,91,92)(H,93,94)(H,95,96).
What are the key properties of 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 1288.40 g/mol, XLogP of 13.78, 22 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-[2-(N-[3-(7-carboxy-1H-pyrrolo[3,2-b]pyridin-2-yl)-1-(2-hydroxyethyl)indazol-6-yl]anilino)ethyl]indazol-6-yl]-4-cyclopropylanilino)ethyl]-6-(2-methoxy-N-methylanilino)indazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 139354101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).