tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

C28H29N3O4S — CID 142413341

IUPACtert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1cnccc1-c1cc2c3c(ccc2n1S(=O)(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)CC3
InChIInChI=1S/C28H29N3O4S/c1-18-17-29-15-14-20(18)26-16-23-21-10-12-24(30-27(32)35-28(2,3)4)22(21)11-13-25(23)31(26)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,32)/t24-/m1/s1
InChIKeyCJQXDAQIBUBURL-XMMPIXPASA-N
MW503.62 g/mol
LogP5.76
Rot. Bonds4

About tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413341) has the molecular formula C28H29N3O4S and a molecular weight of 503.62 g/mol. Its IUPAC name is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413341
Molecular FormulaC28H29N3O4S
Molecular Weight503.62 g/mol
Exact Mass503.19
IUPAC Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCc1cnccc1-c1cc2c3c(ccc2n1S(=O)(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)CC3
InChIInChI=1S/C28H29N3O4S/c1-18-17-29-15-14-20(18)26-16-23-21-10-12-24(30-27(32)35-28(2,3)4)22(21)11-13-25(23)31(26)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,32)/t24-/m1/s1
InChIKeyCJQXDAQIBUBURL-XMMPIXPASA-N
XLogP5.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413341) is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is Cc1cnccc1-c1cc2c3c(ccc2n1S(=O)(=O)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)CC3.
What is the InChIKey of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is CJQXDAQIBUBURL-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O4S/c1-18-17-29-15-14-20(18)26-16-23-21-10-12-24(30-27(32)35-28(2,3)4)22(21)11-13-25(23)31(26)36(33,34)19-8-6-5-7-9-19/h5-9,11,13-17,24H,10,12H2,1-4H3,(H,30,32)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 503.62 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-(3-methyl-4-pyridinyl)-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).