tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate

C32H31FN4O3 — CID 175881283

IUPACtert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate
SMILESCc1cc2c(-c3cc4ncc5ccccc5c4c4c3CCC(C(=O)OC(C)(C)C)N4C)c(F)cc(C(N)=O)c2[nH]1
InChIInChI=1S/C32H31FN4O3/c1-16-12-21-26(23(33)13-22(30(34)38)28(21)36-16)20-14-24-27(18-9-7-6-8-17(18)15-35-24)29-19(20)10-11-25(37(29)5)31(39)40-32(2,3)4/h6-9,12-15,25,36H,10-11H2,1-5H3,(H2,34,38)
InChIKeyKXARXWDLKNOGPV-UHFFFAOYSA-N
MW538.62 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate

tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate (PubChem CID 175881283) has the molecular formula C32H31FN4O3 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate
PubChem CID175881283
Molecular FormulaC32H31FN4O3
Molecular Weight538.62 g/mol
Exact Mass538.24
IUPAC Nametert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate
SMILESCc1cc2c(-c3cc4ncc5ccccc5c4c4c3CCC(C(=O)OC(C)(C)C)N4C)c(F)cc(C(N)=O)c2[nH]1
InChIInChI=1S/C32H31FN4O3/c1-16-12-21-26(23(33)13-22(30(34)38)28(21)36-16)20-14-24-27(18-9-7-6-8-17(18)15-35-24)29-19(20)10-11-25(37(29)5)31(39)40-32(2,3)4/h6-9,12-15,25,36H,10-11H2,1-5H3,(H2,34,38)
InChIKeyKXARXWDLKNOGPV-UHFFFAOYSA-N
XLogP6.18
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate?
The IUPAC name of tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate (CID 175881283) is tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate?
The canonical SMILES for tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate is Cc1cc2c(-c3cc4ncc5ccccc5c4c4c3CCC(C(=O)OC(C)(C)C)N4C)c(F)cc(C(N)=O)c2[nH]1.
What is the InChIKey of tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate?
The InChIKey is KXARXWDLKNOGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O3/c1-16-12-21-26(23(33)13-22(30(34)38)28(21)36-16)20-14-24-27(18-9-7-6-8-17(18)15-35-24)29-19(20)10-11-25(37(29)5)31(39)40-32(2,3)4/h6-9,12-15,25,36H,10-11H2,1-5H3,(H2,34,38).
What are the key properties of tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate?
tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 6.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(7-carbamoyl-5-fluoro-2-methyl-1H-indol-4-yl)-1-methyl-3,4-dihydro-2H-benzo[k][1,7]phenanthroline-2-carboxylate is sourced from PubChem (CID 175881283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).