(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile

C35H39N5O4S2 — CID 157205989

IUPAC(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile
SMILESCC(C)=C[C@H]1CCC[C@]2(NS(=O)(=O)N[C@]34CCC[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3c1cccc3N(C)[C@@H]2C#N
InChIInChI=1S/C35H39N5O4S2/c1-24(2)22-25-12-10-21-35(32(23-36)39(3)30-18-9-15-27(25)33(30)35)38-46(43,44)37-34-20-11-19-31(34)40(29-17-8-7-16-28(29)34)45(41,42)26-13-5-4-6-14-26/h4-9,13-18,22,25,31-32,37-38H,10-12,19-21H2,1-3H3/t25-,31-,32-,34+,35-/m1/s1
InChIKeyOFEMNDDVVZIWNB-XPXIDXCHSA-N
MW657.86 g/mol
LogP5.54
Rot. Bonds7

About (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile

(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile (PubChem CID 157205989) has the molecular formula C35H39N5O4S2 and a molecular weight of 657.86 g/mol. Its IUPAC name is (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile
PubChem CID157205989
Molecular FormulaC35H39N5O4S2
Molecular Weight657.86 g/mol
Exact Mass657.24
IUPAC Name(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile
SMILESCC(C)=C[C@H]1CCC[C@]2(NS(=O)(=O)N[C@]34CCC[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3c1cccc3N(C)[C@@H]2C#N
InChIInChI=1S/C35H39N5O4S2/c1-24(2)22-25-12-10-21-35(32(23-36)39(3)30-18-9-15-27(25)33(30)35)38-46(43,44)37-34-20-11-19-31(34)40(29-17-8-7-16-28(29)34)45(41,42)26-13-5-4-6-14-26/h4-9,13-18,22,25,31-32,37-38H,10-12,19-21H2,1-3H3/t25-,31-,32-,34+,35-/m1/s1
InChIKeyOFEMNDDVVZIWNB-XPXIDXCHSA-N
XLogP5.54
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile?
The IUPAC name of (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile (CID 157205989) is (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile.
What is the SMILES notation for (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile?
The canonical SMILES for (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile is CC(C)=C[C@H]1CCC[C@]2(NS(=O)(=O)N[C@]34CCC[C@H]3N(S(=O)(=O)c3ccccc3)c3ccccc34)c3c1cccc3N(C)[C@@H]2C#N.
What is the InChIKey of (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile?
The InChIKey is OFEMNDDVVZIWNB-XPXIDXCHSA-N. The full InChI is InChI=1S/C35H39N5O4S2/c1-24(2)22-25-12-10-21-35(32(23-36)39(3)30-18-9-15-27(25)33(30)35)38-46(43,44)37-34-20-11-19-31(34)40(29-17-8-7-16-28(29)34)45(41,42)26-13-5-4-6-14-26/h4-9,13-18,22,25,31-32,37-38H,10-12,19-21H2,1-3H3/t25-,31-,32-,34+,35-/m1/s1.
What are the key properties of (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile?
(1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile has a molecular weight of 657.86 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R)-1-[[(3aR,8bS)-4-(benzenesulfonyl)-1,2,3,3a-tetrahydrocyclopenta[b]indol-8b-yl]sulfamoylamino]-3-methyl-9-(2-methylprop-1-enyl)-3-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonitrile is sourced from PubChem (CID 157205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).