N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide

About N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (PubChem CID 11699768) has the molecular formula C28H36N6O5S and a molecular weight of 568.70 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name	N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
PubChem CID	11699768
Molecular Formula	C28H36N6O5S
Molecular Weight	568.70 g/mol
Exact Mass	568.25
IUPAC Name	N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide
SMILES	C[C@H](Cc1ccc2[nH]c(C(=O)Nc3cc(C(C)(C)C)[nH]n3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1
InChI	InChI=1S/C28H36N6O5S/c1-16(29-15-24(36)18-7-9-23(35)21(12-18)34-40(5,38)39)10-17-6-8-20-19(11-17)13-22(30-20)27(37)31-26-14-25(32-33-26)28(2,3)4/h6-9,11-14,16,24,29-30,34-36H,10,15H2,1-5H3,(H2,31,32,33,37)/t16-,24+/m1/s1
InChIKey	QOHFXAGLBCDJRK-GYCJOSAFSA-N
XLogP	3.77
TPSA	172.23 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?

The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide (CID 11699768) is N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?

The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is C[C@H](Cc1ccc2[nH]c(C(=O)Nc3cc(C(C)(C)C)[nH]n3)cc2c1)NC[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1.

What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?

The InChIKey is QOHFXAGLBCDJRK-GYCJOSAFSA-N. The full InChI is InChI=1S/C28H36N6O5S/c1-16(29-15-24(36)18-7-9-23(35)21(12-18)34-40(5,38)39)10-17-6-8-20-19(11-17)13-22(30-20)27(37)31-26-14-25(32-33-26)28(2,3)4/h6-9,11-14,16,24,29-30,34-36H,10,15H2,1-5H3,(H2,31,32,33,37)/t16-,24+/m1/s1.

What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide?

N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide has a molecular weight of 568.70 g/mol, XLogP of 3.77, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-5-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11699768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).