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

C27H28N4O4S — CID 142413247

IUPACtert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1ncc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1
InChIInChI=1S/C27H28N4O4S/c1-17-28-15-18(16-29-17)25-14-22-20-10-12-23(30-26(32)35-27(2,3)4)21(20)11-13-24(22)31(25)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-16,23H,10,12H2,1-4H3,(H,30,32)/t23-/m1/s1
InChIKeyWHGVVEXAVHBYHA-HSZRJFAPSA-N
MW504.61 g/mol
LogP5.16
Rot. Bonds4

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

tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413247) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413247
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1ncc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1
InChIInChI=1S/C27H28N4O4S/c1-17-28-15-18(16-29-17)25-14-22-20-10-12-23(30-26(32)35-27(2,3)4)21(20)11-13-24(22)31(25)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-16,23H,10,12H2,1-4H3,(H,30,32)/t23-/m1/s1
InChIKeyWHGVVEXAVHBYHA-HSZRJFAPSA-N
XLogP5.16
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413247) is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is Cc1ncc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1.
What is the InChIKey of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is WHGVVEXAVHBYHA-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17-28-15-18(16-29-17)25-14-22-20-10-12-23(30-26(32)35-27(2,3)4)21(20)11-13-24(22)31(25)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-16,23H,10,12H2,1-4H3,(H,30,32)/t23-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 504.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(2-methylpyrimidin-5-yl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).