(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate

C32H24F4N4O6 — CID 87065537

IUPAC(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate
SMILESCOc1c(O)c2c(c3c(C(=O)N4C[C@H]5C[C@@]56C4=CC(=O)c4[nH]cc(C)c46)c[nH]c13)CCN2CC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H24F4N4O6/c1-12-8-37-25-18(41)6-19-32(22(12)25)7-13(32)10-40(19)31(44)15-9-38-26-21(15)14-3-4-39(27(14)28(43)30(26)45-2)11-20(42)46-29-23(35)16(33)5-17(34)24(29)36/h5-6,8-9,13,37-38,43H,3-4,7,10-11H2,1-2H3/t13-,32+/m1/s1
InChIKeyAZSZSKUASZFETP-FZAOIFNZSA-N
MW636.56 g/mol
LogP4.54
Rot. Bonds5

About (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate

(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate (PubChem CID 87065537) has the molecular formula C32H24F4N4O6 and a molecular weight of 636.56 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate
PubChem CID87065537
Molecular FormulaC32H24F4N4O6
Molecular Weight636.56 g/mol
Exact Mass636.16
IUPAC Name(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate
SMILESCOc1c(O)c2c(c3c(C(=O)N4C[C@H]5C[C@@]56C4=CC(=O)c4[nH]cc(C)c46)c[nH]c13)CCN2CC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C32H24F4N4O6/c1-12-8-37-25-18(41)6-19-32(22(12)25)7-13(32)10-40(19)31(44)15-9-38-26-21(15)14-3-4-39(27(14)28(43)30(26)45-2)11-20(42)46-29-23(35)16(33)5-17(34)24(29)36/h5-6,8-9,13,37-38,43H,3-4,7,10-11H2,1-2H3/t13-,32+/m1/s1
InChIKeyAZSZSKUASZFETP-FZAOIFNZSA-N
XLogP4.54
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.56
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate (CID 87065537) is (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate is COc1c(O)c2c(c3c(C(=O)N4C[C@H]5C[C@@]56C4=CC(=O)c4[nH]cc(C)c46)c[nH]c13)CCN2CC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate?
The InChIKey is AZSZSKUASZFETP-FZAOIFNZSA-N. The full InChI is InChI=1S/C32H24F4N4O6/c1-12-8-37-25-18(41)6-19-32(22(12)25)7-13(32)10-40(19)31(44)15-9-38-26-21(15)14-3-4-39(27(14)28(43)30(26)45-2)11-20(42)46-29-23(35)16(33)5-17(34)24(29)36/h5-6,8-9,13,37-38,43H,3-4,7,10-11H2,1-2H3/t13-,32+/m1/s1.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate?
(2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate has a molecular weight of 636.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 2-[5-hydroxy-4-methoxy-1-[(1R,12S)-3-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-7,8-dihydro-3H-pyrrolo[3,2-e]indol-6-yl]acetate is sourced from PubChem (CID 87065537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).