N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide

C28H32Cl3FN4O4 — CID 67703123

IUPACN-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCCC(=O)NCCc1c[nH]c2c(Cl)c(Cl)c(OC)cc12.COc1cc2c(CCNC(C)=O)c(C)[nH]c2c(Cl)c1F
InChIInChI=1S/C14H16Cl2N2O2.C14H16ClFN2O2/c1-3-11(19)17-5-4-8-7-18-14-9(8)6-10(20-2)12(15)13(14)16;1-7-9(4-5-17-8(2)19)10-6-11(20-3)13(16)12(15)14(10)18-7/h6-7,18H,3-5H2,1-2H3,(H,17,19);6,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyVZFAPHVPBQIOAD-UHFFFAOYSA-N
MW613.95 g/mol
LogP6.51
Rot. Bonds9

About N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide

N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide (PubChem CID 67703123) has the molecular formula C28H32Cl3FN4O4 and a molecular weight of 613.95 g/mol. Its IUPAC name is N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide
PubChem CID67703123
Molecular FormulaC28H32Cl3FN4O4
Molecular Weight613.95 g/mol
Exact Mass612.15
IUPAC NameN-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide
SMILESCCC(=O)NCCc1c[nH]c2c(Cl)c(Cl)c(OC)cc12.COc1cc2c(CCNC(C)=O)c(C)[nH]c2c(Cl)c1F
InChIInChI=1S/C14H16Cl2N2O2.C14H16ClFN2O2/c1-3-11(19)17-5-4-8-7-18-14-9(8)6-10(20-2)12(15)13(14)16;1-7-9(4-5-17-8(2)19)10-6-11(20-3)13(16)12(15)14(10)18-7/h6-7,18H,3-5H2,1-2H3,(H,17,19);6,18H,4-5H2,1-3H3,(H,17,19)
InChIKeyVZFAPHVPBQIOAD-UHFFFAOYSA-N
XLogP6.51
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.95
LogP ≤ 56.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,6,7-trichloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 58952589
4-(6,7-dichloro-5-methoxy-1H-indol-3-yl)-N-propan-2-ylbutanamide
CID 67672252
N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]propanamide
CID 5070810
N-[2-(5,7-dimethyl-1H-indol-3-yl)ethyl]acetamide
CID 167080571
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 113085985
N-[2-(7-chloro-1-ethyl-6-fluoro-5-methoxyindol-3-yl)ethyl]butanamide
CID 67671063
2-chloro-N-[2-(5,6,7-trifluoro-1H-indol-3-yl)ethyl]acetamide
CID 146100755
2-chloro-N-[2-(5,8-dimethoxy-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 7136765
N-[2-(4,6-difluoro-5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 610660
N-[2-(5-chloro-4-methoxy-2-methylphenyl)ethyl]acetamide
CID 110788808
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
N-[2-[7-[4-(2-chloroacetyl)piperazine-1-carbonyl]-5-fluoro-1H-indol-3-yl]ethyl]acetamide
CID 154706306

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide (CID 67703123) is N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide is CCC(=O)NCCc1c[nH]c2c(Cl)c(Cl)c(OC)cc12.COc1cc2c(CCNC(C)=O)c(C)[nH]c2c(Cl)c1F.
What is the InChIKey of N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide?
The InChIKey is VZFAPHVPBQIOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2.C14H16ClFN2O2/c1-3-11(19)17-5-4-8-7-18-14-9(8)6-10(20-2)12(15)13(14)16;1-7-9(4-5-17-8(2)19)10-6-11(20-3)13(16)12(15)14(10)18-7/h6-7,18H,3-5H2,1-2H3,(H,17,19);6,18H,4-5H2,1-3H3,(H,17,19).
What are the key properties of N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide?
N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide has a molecular weight of 613.95 g/mol, XLogP of 6.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-chloro-6-fluoro-5-methoxy-2-methyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(6,7-dichloro-5-methoxy-1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 67703123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).