tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C33H32F2IN3O6 — CID 66823868

IUPACtert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(I)c2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIInChI=1S/C33H32F2IN3O6/c1-32(2,3)44-30(41)39(31(42)45-33(4,5)6)29-27-22(17-43-28(27)24(36)16-37-29)18-7-10-25-19(13-18)11-12-38(25)26(40)15-20-14-21(34)8-9-23(20)35/h7-10,13-14,16-17H,11-12,15H2,1-6H3
InChIKeyRWBHGSJJRBMQRF-UHFFFAOYSA-N
MW731.53 g/mol
LogP8.19
Rot. Bonds4

About tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 66823868) has the molecular formula C33H32F2IN3O6 and a molecular weight of 731.53 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID66823868
Molecular FormulaC33H32F2IN3O6
Molecular Weight731.53 g/mol
Exact Mass731.13
IUPAC Nametert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(I)c2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12
InChIInChI=1S/C33H32F2IN3O6/c1-32(2,3)44-30(41)39(31(42)45-33(4,5)6)29-27-22(17-43-28(27)24(36)16-37-29)18-7-10-25-19(13-18)11-12-38(25)26(40)15-20-14-21(34)8-9-23(20)35/h7-10,13-14,16-17H,11-12,15H2,1-6H3
InChIKeyRWBHGSJJRBMQRF-UHFFFAOYSA-N
XLogP8.19
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.53
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

tert-butyl 5-(4-amino-7-iodofuro[3,2-c]pyridin-3-yl)-2,3-dihydroindole-1-carboxylate
CID 66823726
1-[5-(4-aminofuro[2,3-d]pyrimidin-5-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 66561010
1-[5-(4-aminofuran-3-yl)-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 141312646
1-[5-[4-amino-7-(3-methylbutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-2,3-dihydroindol-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 53468470
2-methylpropyl 5-(4-aminofuro[3,2-c]pyridin-3-yl)-2,3-dihydroindole-1-carboxylate
CID 67384228
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
2-(2,3-difluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015320
1-[5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-2,3-dihydroindol-1-yl]-2-[2-ethyl-5-(trifluoromethoxy)phenyl]ethanone
CID 171346765
2-(4-fluoro-2-methoxyphenyl)-1-[6-(trifluoromethoxy)-2,3-dihydroindol-1-yl]ethanone
CID 142476991
tert-butyl N-(4-fluoro-5-iodo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163238627
tert-butyl N-[2-(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-N-methylcarbamate
CID 56568100
2-(3-fluorophenyl)-1-[5-(1-methylpyrazol-3-yl)-2,3-dihydroindol-1-yl]ethanone
CID 71015740

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 66823868) is tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc(I)c2occ(-c3ccc4c(c3)CCN4C(=O)Cc3cc(F)ccc3F)c12.
What is the InChIKey of tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RWBHGSJJRBMQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2IN3O6/c1-32(2,3)44-30(41)39(31(42)45-33(4,5)6)29-27-22(17-43-28(27)24(36)16-37-29)18-7-10-25-19(13-18)11-12-38(25)26(40)15-20-14-21(34)8-9-23(20)35/h7-10,13-14,16-17H,11-12,15H2,1-6H3.
What are the key properties of tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 731.53 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[2-(2,5-difluorophenyl)acetyl]-2,3-dihydroindol-5-yl]-7-iodofuro[3,2-c]pyridin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 66823868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).