N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

C26H30FN3O5S — CID 58582787

IUPACN-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O5S/c27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25/h1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33)/t15?,16?,19-,21+/m0/s1
InChIKeyWADAJFJZEOXEQR-MSPDOKBZSA-N
MW515.61 g/mol
LogP3.34
Rot. Bonds5

About N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide

N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 58582787) has the molecular formula C26H30FN3O5S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID58582787
Molecular FormulaC26H30FN3O5S
Molecular Weight515.61 g/mol
Exact Mass515.19
IUPAC NameN-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESO=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C26H30FN3O5S/c27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25/h1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33)/t15?,16?,19-,21+/m0/s1
InChIKeyWADAJFJZEOXEQR-MSPDOKBZSA-N
XLogP3.34
TPSA128.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 58582787) is N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is O=C(NC1=N[C@@H]2CCc3cc(O)c(O)cc3[C@@H]2C1)C1CCC(CNS(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is WADAJFJZEOXEQR-MSPDOKBZSA-N. The full InChI is InChI=1S/C26H30FN3O5S/c27-20-3-1-2-4-24(20)36(34,35)28-14-15-5-7-16(8-6-15)26(33)30-25-13-19-18-12-23(32)22(31)11-17(18)9-10-21(19)29-25/h1-4,11-12,15-16,19,21,28,31-32H,5-10,13-14H2,(H,29,30,33)/t15?,16?,19-,21+/m0/s1.
What are the key properties of N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,9bS)-7,8-dihydroxy-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]-4-[[(2-fluorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 58582787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).