2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

C49H47N9O5S — CID 137003852

IUPAC2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)c2c1
InChIInChI=1S/C49H47N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46-52-53-48(62)57(46)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)50-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-51-33/h4-16,20-21,25-31,59-60H,17-19,22-24H2,1-3H3,(H,50,61)(H,53,62)/b15-11+
InChIKeyROVQDTOTPJVTKU-RVDMUPIBSA-N
MW874.04 g/mol
LogP8.91
Rot. Bonds11

About 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide

2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (PubChem CID 137003852) has the molecular formula C49H47N9O5S and a molecular weight of 874.04 g/mol. Its IUPAC name is 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.

Molecular Properties

Compound Name2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
PubChem CID137003852
Molecular FormulaC49H47N9O5S
Molecular Weight874.04 g/mol
Exact Mass873.34
IUPAC Name2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)c2c1
InChIInChI=1S/C49H47N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46-52-53-48(62)57(46)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)50-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-51-33/h4-16,20-21,25-31,59-60H,17-19,22-24H2,1-3H3,(H,50,61)(H,53,62)/b15-11+
InChIKeyROVQDTOTPJVTKU-RVDMUPIBSA-N
XLogP8.91
TPSA176.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.04
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The IUPAC name of 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide (CID 137003852) is 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide.
What is the SMILES notation for 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The canonical SMILES for 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn(C(=O)N3CCC(CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)c2c1.
What is the InChIKey of 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
The InChIKey is ROVQDTOTPJVTKU-RVDMUPIBSA-N. The full InChI is InChI=1S/C49H47N9O5S/c1-30(2)38-28-39(44(60)29-43(38)59)46-52-53-48(62)57(46)34-12-16-41-32(26-34)20-25-55(41)22-17-31-18-23-56(24-19-31)49(63)58-42-27-35(64-45-10-5-4-9-37(45)47(61)50-3)13-14-36(42)40(54-58)15-11-33-8-6-7-21-51-33/h4-16,20-21,25-31,59-60H,17-19,22-24H2,1-3H3,(H,50,61)(H,53,62)/b15-11+.
What are the key properties of 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide?
2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide has a molecular weight of 874.04 g/mol, XLogP of 8.91, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carbonyl]-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanyl-N-methylbenzamide is sourced from PubChem (CID 137003852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).