tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

C27H27FN4O5S — CID 142413295

IUPACtert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc3c(cc(-c4cnc(CO)cn4)n3S(=O)(=O)c3ccccc3)c2C[C@@H]1F
InChIInChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)31-25-18-9-10-23-20(19(18)11-21(25)28)12-24(22-14-29-16(15-33)13-30-22)32(23)38(35,36)17-7-5-4-6-8-17/h4-10,12-14,21,25,33H,11,15H2,1-3H3,(H,31,34)/t21-,25+/m0/s1
InChIKeyIGJRCRRRSOQLNN-SQJMNOBHSA-N
MW538.60 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413295) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413295
Molecular FormulaC27H27FN4O5S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Nametert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1c2ccc3c(cc(-c4cnc(CO)cn4)n3S(=O)(=O)c3ccccc3)c2C[C@@H]1F
InChIInChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)31-25-18-9-10-23-20(19(18)11-21(25)28)12-24(22-14-29-16(15-33)13-30-22)32(23)38(35,36)17-7-5-4-6-8-17/h4-10,12-14,21,25,33H,11,15H2,1-3H3,(H,31,34)/t21-,25+/m0/s1
InChIKeyIGJRCRRRSOQLNN-SQJMNOBHSA-N
XLogP4.29
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413295) is tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1c2ccc3c(cc(-c4cnc(CO)cn4)n3S(=O)(=O)c3ccccc3)c2C[C@@H]1F.
What is the InChIKey of tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is IGJRCRRRSOQLNN-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-27(2,3)37-26(34)31-25-18-9-10-23-20(19(18)11-21(25)28)12-24(22-14-29-16(15-33)13-30-22)32(23)38(35,36)17-7-5-4-6-8-17/h4-10,12-14,21,25,33H,11,15H2,1-3H3,(H,31,34)/t21-,25+/m0/s1.
What are the key properties of tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R,7S)-3-(benzenesulfonyl)-7-fluoro-2-[5-(hydroxymethyl)pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).