3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid

C28H31NO6S — CID 91439479

IUPAC3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc3c(c2)C(C(O)c2ccc(C=CC(=O)O)cc2)CC3)o1
InChIInChI=1S/C28H31NO6S/c1-18(2)17-29(36(33,34)27-15-4-19(3)35-27)23-12-10-21-11-13-24(25(21)16-23)28(32)22-8-5-20(6-9-22)7-14-26(30)31/h4-10,12,14-16,18,24,28,32H,11,13,17H2,1-3H3,(H,30,31)
InChIKeyKJCWQPIXYQUDEZ-UHFFFAOYSA-N
MW509.62 g/mol
LogP5.30
Rot. Bonds9

About 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid

3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 91439479) has the molecular formula C28H31NO6S and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID91439479
Molecular FormulaC28H31NO6S
Molecular Weight509.62 g/mol
Exact Mass509.19
IUPAC Name3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc3c(c2)C(C(O)c2ccc(C=CC(=O)O)cc2)CC3)o1
InChIInChI=1S/C28H31NO6S/c1-18(2)17-29(36(33,34)27-15-4-19(3)35-27)23-12-10-21-11-13-24(25(21)16-23)28(32)22-8-5-20(6-9-22)7-14-26(30)31/h4-10,12,14-16,18,24,28,32H,11,13,17H2,1-3H3,(H,30,31)
InChIKeyKJCWQPIXYQUDEZ-UHFFFAOYSA-N
XLogP5.30
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid (CID 91439479) is 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc3c(c2)C(C(O)c2ccc(C=CC(=O)O)cc2)CC3)o1.
What is the InChIKey of 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is KJCWQPIXYQUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO6S/c1-18(2)17-29(36(33,34)27-15-4-19(3)35-27)23-12-10-21-11-13-24(25(21)16-23)28(32)22-8-5-20(6-9-22)7-14-26(30)31/h4-10,12,14-16,18,24,28,32H,11,13,17H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid?
3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[hydroxy-[6-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91439479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).