2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

C34H31F3N4O3 — CID 118357946

IUPAC2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)O)c3)c12
InChIInChI=1S/C34H31F3N4O3/c1-3-21-6-4-7-26-28(19(2)42)17-41(33(21)26)18-31(43)40-30(14-20-12-23(35)16-24(36)13-20)32-25(8-5-11-39-32)22-9-10-29(37)27(15-22)34(38)44/h4-13,15-17,30,34,44H,3,14,18,38H2,1-2H3,(H,40,43)/t30-,34?/m0/s1
InChIKeyBUTAXSGFZPFTGS-LUWJBUJKSA-N
MW600.64 g/mol
LogP5.94
Rot. Bonds10

About 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide

2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (PubChem CID 118357946) has the molecular formula C34H31F3N4O3 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
PubChem CID118357946
Molecular FormulaC34H31F3N4O3
Molecular Weight600.64 g/mol
Exact Mass600.23
IUPAC Name2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide
SMILESCCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)O)c3)c12
InChIInChI=1S/C34H31F3N4O3/c1-3-21-6-4-7-26-28(19(2)42)17-41(33(21)26)18-31(43)40-30(14-20-12-23(35)16-24(36)13-20)32-25(8-5-11-39-32)22-9-10-29(37)27(15-22)34(38)44/h4-13,15-17,30,34,44H,3,14,18,38H2,1-2H3,(H,40,43)/t30-,34?/m0/s1
InChIKeyBUTAXSGFZPFTGS-LUWJBUJKSA-N
XLogP5.94
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide (CID 118357946) is 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is CCc1cccc2c(C(C)=O)cn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3ncccc3-c3ccc(F)c(C(N)O)c3)c12.
What is the InChIKey of 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
The InChIKey is BUTAXSGFZPFTGS-LUWJBUJKSA-N. The full InChI is InChI=1S/C34H31F3N4O3/c1-3-21-6-4-7-26-28(19(2)42)17-41(33(21)26)18-31(43)40-30(14-20-12-23(35)16-24(36)13-20)32-25(8-5-11-39-32)22-9-10-29(37)27(15-22)34(38)44/h4-13,15-17,30,34,44H,3,14,18,38H2,1-2H3,(H,40,43)/t30-,34?/m0/s1.
What are the key properties of 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide?
2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide has a molecular weight of 600.64 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-7-ethylindol-1-yl)-N-[(1S)-1-[3-[3-[amino(hydroxy)methyl]-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]acetamide is sourced from PubChem (CID 118357946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).