6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride

C60H62ClF4N7O7S2 — CID 157407572

IUPAC6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride
SMILESC/C(=C\c1c[nH]c2cc(F)ccc12)[N+](=O)[O-].CC(N)Cc1c[nH]c2cc(F)ccc12.Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3cc(F)ccc23)c(C)c1.O=Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H23FN2O2S.C11H9FN2O2.C11H13FN2.C9H11ClO2S.C9H6FNO/c1-12-7-13(2)20(14(3)8-12)26(24,25)23-15(4)9-16-11-22-19-10-17(21)5-6-18(16)19;1-7(14(15)16)4-8-6-13-11-5-9(12)2-3-10(8)11;1-7(13)4-8-6-14-11-5-9(12)2-3-10(8)11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;10-7-1-2-8-6(5-12)4-11-9(8)3-7/h5-8,10-11,15,22-23H,9H2,1-4H3;2-6,13H,1H3;2-3,5-7,14H,4,13H2,1H3;4-5H,1-3H3;1-5,11H/b;7-4+;;;
InChIKeyBNXCQKPRJLTZAB-VUWAWBNHSA-N
MW1168.78 g/mol
LogP13.94
Rot. Bonds11

About 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride

6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride (PubChem CID 157407572) has the molecular formula C60H62ClF4N7O7S2 and a molecular weight of 1168.78 g/mol. Its IUPAC name is 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride.

Molecular Properties

Compound Name6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride
PubChem CID157407572
Molecular FormulaC60H62ClF4N7O7S2
Molecular Weight1168.78 g/mol
Exact Mass1167.38
IUPAC Name6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride
SMILESC/C(=C\c1c[nH]c2cc(F)ccc12)[N+](=O)[O-].CC(N)Cc1c[nH]c2cc(F)ccc12.Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3cc(F)ccc23)c(C)c1.O=Cc1c[nH]c2cc(F)ccc12
InChIInChI=1S/C20H23FN2O2S.C11H9FN2O2.C11H13FN2.C9H11ClO2S.C9H6FNO/c1-12-7-13(2)20(14(3)8-12)26(24,25)23-15(4)9-16-11-22-19-10-17(21)5-6-18(16)19;1-7(14(15)16)4-8-6-13-11-5-9(12)2-3-10(8)11;1-7(13)4-8-6-14-11-5-9(12)2-3-10(8)11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;10-7-1-2-8-6(5-12)4-11-9(8)3-7/h5-8,10-11,15,22-23H,9H2,1-4H3;2-6,13H,1H3;2-3,5-7,14H,4,13H2,1H3;4-5H,1-3H3;1-5,11H/b;7-4+;;;
InChIKeyBNXCQKPRJLTZAB-VUWAWBNHSA-N
XLogP13.94
TPSA229.70 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.78
LogP ≤ 513.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride?
The IUPAC name of 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride (CID 157407572) is 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride.
What is the SMILES notation for 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride?
The canonical SMILES for 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride is C/C(=C\c1c[nH]c2cc(F)ccc12)[N+](=O)[O-].CC(N)Cc1c[nH]c2cc(F)ccc12.Cc1cc(C)c(S(=O)(=O)Cl)c(C)c1.Cc1cc(C)c(S(=O)(=O)NC(C)Cc2c[nH]c3cc(F)ccc23)c(C)c1.O=Cc1c[nH]c2cc(F)ccc12.
What is the InChIKey of 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride?
The InChIKey is BNXCQKPRJLTZAB-VUWAWBNHSA-N. The full InChI is InChI=1S/C20H23FN2O2S.C11H9FN2O2.C11H13FN2.C9H11ClO2S.C9H6FNO/c1-12-7-13(2)20(14(3)8-12)26(24,25)23-15(4)9-16-11-22-19-10-17(21)5-6-18(16)19;1-7(14(15)16)4-8-6-13-11-5-9(12)2-3-10(8)11;1-7(13)4-8-6-14-11-5-9(12)2-3-10(8)11;1-6-4-7(2)9(8(3)5-6)13(10,11)12;10-7-1-2-8-6(5-12)4-11-9(8)3-7/h5-8,10-11,15,22-23H,9H2,1-4H3;2-6,13H,1H3;2-3,5-7,14H,4,13H2,1H3;4-5H,1-3H3;1-5,11H/b;7-4+;;;.
What are the key properties of 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride?
6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride has a molecular weight of 1168.78 g/mol, XLogP of 13.94, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1H-indole-3-carbaldehyde;1-(6-fluoro-1H-indol-3-yl)propan-2-amine;N-[1-(6-fluoro-1H-indol-3-yl)propan-2-yl]-2,4,6-trimethylbenzenesulfonamide;6-fluoro-3-[(E)-2-nitroprop-1-enyl]-1H-indole;2,4,6-trimethylbenzenesulfonyl chloride is sourced from PubChem (CID 157407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).