deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane

C54H54F4IN5O7S — CID 160868012

IUPACdeuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane
SMILESC.C.COc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.[2H]CI
InChIInChI=1S/C26H23F2N3O4S.C25H20F2N2O3.CH3I.2CH4/c1-35-26-19(7-4-12-29-26)23-22-18-6-3-5-15(18)8-11-21(22)31(24(23)25(32)30-36(2,33)34)14-16-13-17(27)9-10-20(16)28;1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27;1-2;;/h4,7-13H,3,5-6,14H2,1-2H3,(H,30,32);3,6-12H,2,4-5,13H2,1H3,(H,30,31);1H3;2*1H4/i;;1D;;
InChIKeySLJRKNYLVFMHTK-JCJDDGPNSA-N
MW1121.02 g/mol
LogP11.77
Rot. Bonds11

About deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane

deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane (PubChem CID 160868012) has the molecular formula C54H54F4IN5O7S and a molecular weight of 1121.02 g/mol. Its IUPAC name is deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane.

Molecular Properties

Compound Namedeuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane
PubChem CID160868012
Molecular FormulaC54H54F4IN5O7S
Molecular Weight1121.02 g/mol
Exact Mass1120.28
IUPAC Namedeuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane
SMILESC.C.COc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.[2H]CI
InChIInChI=1S/C26H23F2N3O4S.C25H20F2N2O3.CH3I.2CH4/c1-35-26-19(7-4-12-29-26)23-22-18-6-3-5-15(18)8-11-21(22)31(24(23)25(32)30-36(2,33)34)14-16-13-17(27)9-10-20(16)28;1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27;1-2;;/h4,7-13H,3,5-6,14H2,1-2H3,(H,30,32);3,6-12H,2,4-5,13H2,1H3,(H,30,31);1H3;2*1H4/i;;1D;;
InChIKeySLJRKNYLVFMHTK-JCJDDGPNSA-N
XLogP11.77
TPSA154.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.02
LogP ≤ 511.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane?
The IUPAC name of deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane (CID 160868012) is deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane.
What is the SMILES notation for deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane?
The canonical SMILES for deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane is C.C.COc1ncccc1-c1c(C(=O)NS(C)(=O)=O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.COc1ncccc1-c1c(C(=O)O)n(Cc2cc(F)ccc2F)c2ccc3c(c12)CCC3.[2H]CI.
What is the InChIKey of deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane?
The InChIKey is SLJRKNYLVFMHTK-JCJDDGPNSA-N. The full InChI is InChI=1S/C26H23F2N3O4S.C25H20F2N2O3.CH3I.2CH4/c1-35-26-19(7-4-12-29-26)23-22-18-6-3-5-15(18)8-11-21(22)31(24(23)25(32)30-36(2,33)34)14-16-13-17(27)9-10-20(16)28;1-32-24-18(6-3-11-28-24)22-21-17-5-2-4-14(17)7-10-20(21)29(23(22)25(30)31)13-15-12-16(26)8-9-19(15)27;1-2;;/h4,7-13H,3,5-6,14H2,1-2H3,(H,30,32);3,6-12H,2,4-5,13H2,1H3,(H,30,31);1H3;2*1H4/i;;1D;;.
What are the key properties of deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane?
deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane has a molecular weight of 1121.02 g/mol, XLogP of 11.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(iodo)methane;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxylic acid;3-[(2,5-difluorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)-N-methylsulfonyl-7,8-dihydro-6H-cyclopenta[e]indole-2-carboxamide;methane is sourced from PubChem (CID 160868012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).