ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole

C65H59N13 — CID 145252459

IUPACethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
SMILESC=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)cncc4[nH]3)c2c1)CN1CCCC1.CC
InChIInChI=1S/C32H23N7.C31H30N6.C2H6/c1-20(21-5-3-2-4-6-21)36-25-13-24(16-34-17-25)23-7-8-29-27(14-23)32(39-38-29)30-15-26-28(18-35-19-31(26)37-30)22-9-11-33-12-10-22;1-3-21(20-37-13-5-6-14-37)15-22(4-2)24-7-8-28-26(16-24)31(36-35-28)29-17-25-27(18-33-19-30(25)34-29)23-9-11-32-12-10-23;1-2/h2-19,36-37H,1H2,(H,38,39);3-4,7-12,15-19,34H,1,5-6,13-14,20H2,2H3,(H,35,36);1-2H3/b;21-15+,22-4+;
InChIKeyKBQLKSYXHRENLV-ICBOVVPHSA-N
MW1022.28 g/mol
LogP15.12
Rot. Bonds13

About ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole

ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole (PubChem CID 145252459) has the molecular formula C65H59N13 and a molecular weight of 1022.28 g/mol. Its IUPAC name is ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole.

Molecular Properties

Compound Nameethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
PubChem CID145252459
Molecular FormulaC65H59N13
Molecular Weight1022.28 g/mol
Exact Mass1021.50
IUPAC Nameethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
SMILESC=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)cncc4[nH]3)c2c1)CN1CCCC1.CC
InChIInChI=1S/C32H23N7.C31H30N6.C2H6/c1-20(21-5-3-2-4-6-21)36-25-13-24(16-34-17-25)23-7-8-29-27(14-23)32(39-38-29)30-15-26-28(18-35-19-31(26)37-30)22-9-11-33-12-10-22;1-3-21(20-37-13-5-6-14-37)15-22(4-2)24-7-8-28-26(16-24)31(36-35-28)29-17-25-27(18-33-19-30(25)34-29)23-9-11-32-12-10-23;1-2/h2-19,36-37H,1H2,(H,38,39);3-4,7-12,15-19,34H,1,5-6,13-14,20H2,2H3,(H,35,36);1-2H3/b;21-15+,22-4+;
InChIKeyKBQLKSYXHRENLV-ICBOVVPHSA-N
XLogP15.12
TPSA168.66 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.28
LogP ≤ 515.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole with MolForge

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Related Compounds

3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(1h-1,2,3-triazol-1-yl)-1h-indazole
CID 135559064
3-[5-(Piperidin-1-ylmethyl)-1h-indol-2-yl]-6-(2h-1,2,3-triazol-2-yl)-1h-indazole
CID 135559067
6-(5-methyl-1H-1,2,3-triazol-1-yl)-3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-1H-indazole
CID 135559065
3-[5-(piperidin-1-ylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-1-yl)-1H-indazole
CID 135559066
5-(3-pyridinyl)-3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-Indazole
CID 137088071
5-(4-methyl-3-pyridinyl)-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
CID 137116186
4-pyridin-3-yl-2-(5-pyridin-3-yl-1H-indazol-3-yl)-1H-pyrrolo[2,3-c]pyridine
CID 137116773
N,N-dimethyl-1-[5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]methanamine
CID 137033267
5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137033292
5-[3-(4-piperidin-1-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 137033484
3-[4-(2-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 137034133
3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137034241

Frequently Asked Questions

What is the IUPAC name of ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?
The IUPAC name of ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole (CID 145252459) is ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole.
What is the SMILES notation for ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?
The canonical SMILES for ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole is C=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1)c1ccccc1.C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5ccncc5)cncc4[nH]3)c2c1)CN1CCCC1.CC.
What is the InChIKey of ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?
The InChIKey is KBQLKSYXHRENLV-ICBOVVPHSA-N. The full InChI is InChI=1S/C32H23N7.C31H30N6.C2H6/c1-20(21-5-3-2-4-6-21)36-25-13-24(16-34-17-25)23-7-8-29-27(14-23)32(39-38-29)30-15-26-28(18-35-19-31(26)37-30)22-9-11-33-12-10-22;1-3-21(20-37-13-5-6-14-37)15-22(4-2)24-7-8-28-26(16-24)31(36-35-28)29-17-25-27(18-33-19-30(25)34-29)23-9-11-32-12-10-23;1-2/h2-19,36-37H,1H2,(H,38,39);3-4,7-12,15-19,34H,1,5-6,13-14,20H2,2H3,(H,35,36);1-2H3/b;21-15+,22-4+;.
What are the key properties of ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole?
ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole has a molecular weight of 1022.28 g/mol, XLogP of 15.12, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine;3-(4-pyridin-4-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-5-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole is sourced from PubChem (CID 145252459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).