prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

C31H33FN2O8 — CID 158439985

IUPACprop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H33FN2O8/c1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20/h4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3/t26-,27-,28+,29-,31?/m1/s1
InChIKeyXNCHXXKXXREJTG-KSHFZJHMSA-N
MW580.61 g/mol
LogP2.84
Rot. Bonds9

About prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate

prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 158439985) has the molecular formula C31H33FN2O8 and a molecular weight of 580.61 g/mol. Its IUPAC name is prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID158439985
Molecular FormulaC31H33FN2O8
Molecular Weight580.61 g/mol
Exact Mass580.22
IUPAC Nameprop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H33FN2O8/c1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20/h4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3/t26-,27-,28+,29-,31?/m1/s1
InChIKeyXNCHXXKXXREJTG-KSHFZJHMSA-N
XLogP2.84
TPSA139.81 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate 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 prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 158439985) is prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is C=CCOC(=O)[C@@H]1OC(OC(=O)CCc2c(C(C)C)n(-c3ccc(F)cc3)c3cc4c(cc23)CN=C4)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is XNCHXXKXXREJTG-KSHFZJHMSA-N. The full InChI is InChI=1S/C31H33FN2O8/c1-4-11-40-30(39)29-27(37)26(36)28(38)31(42-29)41-24(35)10-9-21-22-12-17-14-33-15-18(17)13-23(22)34(25(21)16(2)3)20-7-5-19(32)6-8-20/h4-8,12-13,15-16,26-29,31,36-38H,1,9-11,14H2,2-3H3/t26-,27-,28+,29-,31?/m1/s1.
What are the key properties of prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate?
prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,3R,4R,5S)-6-[3-[1-(4-fluorophenyl)-2-propan-2-yl-5H-pyrrolo[3,4-f]indol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 158439985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).