(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one

C32H30N2O4S — CID 163483565

IUPAC(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one
SMILESC[C@]12CCN(C(=O)C3=CCC(C(=O)N4CC5C[C@@]56C4=CC(O)C4C=CC=CC46)S3)C1=CC(=O)c1ccccc12
InChIInChI=1S/C32H30N2O4S/c1-31-12-13-33(27(31)14-23(35)19-6-2-4-8-21(19)31)29(37)25-10-11-26(39-25)30(38)34-17-18-16-32(18)22-9-5-3-7-20(22)24(36)15-28(32)34/h2-10,14-15,18,20,22,24,26,36H,11-13,16-17H2,1H3/t18?,20?,22?,24?,26?,31-,32-/m1/s1
InChIKeyCGPSLAXBVGUUAO-AXHLPVJZSA-N
MW538.67 g/mol
LogP4.11
Rot. Bonds2

About (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one

(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one (PubChem CID 163483565) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one.

Molecular Properties

Compound Name(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one
PubChem CID163483565
Molecular FormulaC32H30N2O4S
Molecular Weight538.67 g/mol
Exact Mass538.19
IUPAC Name(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one
SMILESC[C@]12CCN(C(=O)C3=CCC(C(=O)N4CC5C[C@@]56C4=CC(O)C4C=CC=CC46)S3)C1=CC(=O)c1ccccc12
InChIInChI=1S/C32H30N2O4S/c1-31-12-13-33(27(31)14-23(35)19-6-2-4-8-21(19)31)29(37)25-10-11-26(39-25)30(38)34-17-18-16-32(18)22-9-5-3-7-20(22)24(36)15-28(32)34/h2-10,14-15,18,20,22,24,26,36H,11-13,16-17H2,1H3/t18?,20?,22?,24?,26?,31-,32-/m1/s1
InChIKeyCGPSLAXBVGUUAO-AXHLPVJZSA-N
XLogP4.11
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one?
The IUPAC name of (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one (CID 163483565) is (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one.
What is the SMILES notation for (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one?
The canonical SMILES for (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one is C[C@]12CCN(C(=O)C3=CCC(C(=O)N4CC5C[C@@]56C4=CC(O)C4C=CC=CC46)S3)C1=CC(=O)c1ccccc12.
What is the InChIKey of (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one?
The InChIKey is CGPSLAXBVGUUAO-AXHLPVJZSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-31-12-13-33(27(31)14-23(35)19-6-2-4-8-21(19)31)29(37)25-10-11-26(39-25)30(38)34-17-18-16-32(18)22-9-5-3-7-20(22)24(36)15-28(32)34/h2-10,14-15,18,20,22,24,26,36H,11-13,16-17H2,1H3/t18?,20?,22?,24?,26?,31-,32-/m1/s1.
What are the key properties of (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one?
(9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one has a molecular weight of 538.67 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-3-[2-[(1S)-8-hydroxy-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-3,5,9-triene-11-carbonyl]-2,3-dihydrothiophene-5-carbonyl]-9b-methyl-1,2-dihydrobenzo[e]indol-5-one is sourced from PubChem (CID 163483565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).