tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate

C33H43F2N3O5 — CID 135277191

IUPACtert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCOc1c(OCCN(CCCF)C(=O)OC(C)(C)C)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C33H43F2N3O5/c1-22-18-25-23-10-6-7-12-26(23)36-28(25)29(38(22)19-33(35)20-41-21-33)24-11-8-13-27(30(24)40-5)42-17-16-37(15-9-14-34)31(39)43-32(2,3)4/h6-8,10-13,22,29,36H,9,14-21H2,1-5H3/t22-,29-/m1/s1
InChIKeyFCXNHEITXVXSGW-KPURRNSFSA-N
MW599.72 g/mol
LogP6.23
Rot. Bonds11

About tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate (PubChem CID 135277191) has the molecular formula C33H43F2N3O5 and a molecular weight of 599.72 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
PubChem CID135277191
Molecular FormulaC33H43F2N3O5
Molecular Weight599.72 g/mol
Exact Mass599.32
IUPAC Nametert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate
SMILESCOc1c(OCCN(CCCF)C(=O)OC(C)(C)C)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1
InChIInChI=1S/C33H43F2N3O5/c1-22-18-25-23-10-6-7-12-26(23)36-28(25)29(38(22)19-33(35)20-41-21-33)24-11-8-13-27(30(24)40-5)42-17-16-37(15-9-14-34)31(39)43-32(2,3)4/h6-8,10-13,22,29,36H,9,14-21H2,1-5H3/t22-,29-/m1/s1
InChIKeyFCXNHEITXVXSGW-KPURRNSFSA-N
XLogP6.23
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate (CID 135277191) is tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate is COc1c(OCCN(CCCF)C(=O)OC(C)(C)C)cccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC1(F)COC1.
What is the InChIKey of tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is FCXNHEITXVXSGW-KPURRNSFSA-N. The full InChI is InChI=1S/C33H43F2N3O5/c1-22-18-25-23-10-6-7-12-26(23)36-28(25)29(38(22)19-33(35)20-41-21-33)24-11-8-13-27(30(24)40-5)42-17-16-37(15-9-14-34)31(39)43-32(2,3)4/h6-8,10-13,22,29,36H,9,14-21H2,1-5H3/t22-,29-/m1/s1.
What are the key properties of tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 599.72 g/mol, XLogP of 6.23, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[(1R,3R)-2-[(3-fluorooxetan-3-yl)methyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-methoxyphenoxy]ethyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 135277191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).