ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate

C26H28FN5O2 — CID 67696757

IUPACethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCCCc2c(Cc3ccc(F)cc3)[nH]c3ccccc23)nc1N
InChIInChI=1S/C26H28FN5O2/c1-2-34-26(33)31-22-13-14-24(32-25(22)28)29-15-5-7-20-19-6-3-4-8-21(19)30-23(20)16-17-9-11-18(27)12-10-17/h3-4,6,8-14,30H,2,5,7,15-16H2,1H3,(H,31,33)(H3,28,29,32)
InChIKeyUKYIVQFVTGIFEN-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.49
Rot. Bonds9

About ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate

ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate (PubChem CID 67696757) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate
PubChem CID67696757
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Nameethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCCCc2c(Cc3ccc(F)cc3)[nH]c3ccccc23)nc1N
InChIInChI=1S/C26H28FN5O2/c1-2-34-26(33)31-22-13-14-24(32-25(22)28)29-15-5-7-20-19-6-3-4-8-21(19)30-23(20)16-17-9-11-18(27)12-10-17/h3-4,6,8-14,30H,2,5,7,15-16H2,1H3,(H,31,33)(H3,28,29,32)
InChIKeyUKYIVQFVTGIFEN-UHFFFAOYSA-N
XLogP5.49
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate?
The IUPAC name of ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate (CID 67696757) is ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate is CCOC(=O)Nc1ccc(NCCCc2c(Cc3ccc(F)cc3)[nH]c3ccccc23)nc1N.
What is the InChIKey of ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate?
The InChIKey is UKYIVQFVTGIFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-2-34-26(33)31-22-13-14-24(32-25(22)28)29-15-5-7-20-19-6-3-4-8-21(19)30-23(20)16-17-9-11-18(27)12-10-17/h3-4,6,8-14,30H,2,5,7,15-16H2,1H3,(H,31,33)(H3,28,29,32).
What are the key properties of ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate?
ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate has a molecular weight of 461.54 g/mol, XLogP of 5.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[3-[2-[(4-fluorophenyl)methyl]-1H-indol-3-yl]propylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 67696757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).