tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate

C33H45BrFN3O3 — CID 67535193

IUPACtert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(CC[C@@H](C)N(C(=O)OC(C)(C)C)c3ccc(Br)cc3)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C33H45BrFN3O3/c1-23(38(32(39)41-33(3,4)5)27-15-13-26(34)14-16-27)17-20-36-18-8-10-25(22-36)30-24(2)28-11-7-12-29(35)31(28)37(30)19-9-21-40-6/h7,11-16,23,25H,8-10,17-22H2,1-6H3/t23-,25?/m1/s1
InChIKeyXUZYCGANYKKUGC-XQZUBTRRSA-N
MW630.64 g/mol
LogP8.29
Rot. Bonds10

About tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate

tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 67535193) has the molecular formula C33H45BrFN3O3 and a molecular weight of 630.64 g/mol. Its IUPAC name is tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate
PubChem CID67535193
Molecular FormulaC33H45BrFN3O3
Molecular Weight630.64 g/mol
Exact Mass629.26
IUPAC Nametert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(CC[C@@H](C)N(C(=O)OC(C)(C)C)c3ccc(Br)cc3)C2)c(C)c2cccc(F)c21
InChIInChI=1S/C33H45BrFN3O3/c1-23(38(32(39)41-33(3,4)5)27-15-13-26(34)14-16-27)17-20-36-18-8-10-25(22-36)30-24(2)28-11-7-12-29(35)31(28)37(30)19-9-21-40-6/h7,11-16,23,25H,8-10,17-22H2,1-6H3/t23-,25?/m1/s1
InChIKeyXUZYCGANYKKUGC-XQZUBTRRSA-N
XLogP8.29
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.64
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate (CID 67535193) is tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate is COCCCn1c(C2CCCN(CC[C@@H](C)N(C(=O)OC(C)(C)C)c3ccc(Br)cc3)C2)c(C)c2cccc(F)c21.
What is the InChIKey of tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate?
The InChIKey is XUZYCGANYKKUGC-XQZUBTRRSA-N. The full InChI is InChI=1S/C33H45BrFN3O3/c1-23(38(32(39)41-33(3,4)5)27-15-13-26(34)14-16-27)17-20-36-18-8-10-25(22-36)30-24(2)28-11-7-12-29(35)31(28)37(30)19-9-21-40-6/h7,11-16,23,25H,8-10,17-22H2,1-6H3/t23-,25?/m1/s1.
What are the key properties of tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 630.64 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67535193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).