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

C29H31N3O6S — CID 142413226

IUPACtert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCOc1cc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cc(CO)n1
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)38-28(34)31-24-12-10-21-22(24)11-13-25-23(21)16-26(18-14-19(17-33)30-27(15-18)37-4)32(25)39(35,36)20-8-6-5-7-9-20/h5-9,11,13-16,24,33H,10,12,17H2,1-4H3,(H,31,34)/t24-/m1/s1
InChIKeyXQEZPFNXSRJLLT-XMMPIXPASA-N
MW549.65 g/mol
LogP4.95
Rot. Bonds6

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

tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413226) has the molecular formula C29H31N3O6S and a molecular weight of 549.65 g/mol. Its IUPAC name is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413226
Molecular FormulaC29H31N3O6S
Molecular Weight549.65 g/mol
Exact Mass549.19
IUPAC Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCOc1cc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cc(CO)n1
InChIInChI=1S/C29H31N3O6S/c1-29(2,3)38-28(34)31-24-12-10-21-22(24)11-13-25-23(21)16-26(18-14-19(17-33)30-27(15-18)37-4)32(25)39(35,36)20-8-6-5-7-9-20/h5-9,11,13-16,24,33H,10,12,17H2,1-4H3,(H,31,34)/t24-/m1/s1
InChIKeyXQEZPFNXSRJLLT-XMMPIXPASA-N
XLogP4.95
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413226) is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-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-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is COc1cc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cc(CO)n1.
What is the InChIKey of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is XQEZPFNXSRJLLT-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N3O6S/c1-29(2,3)38-28(34)31-24-12-10-21-22(24)11-13-25-23(21)16-26(18-14-19(17-33)30-27(15-18)37-4)32(25)39(35,36)20-8-6-5-7-9-20/h5-9,11,13-16,24,33H,10,12,17H2,1-4H3,(H,31,34)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 549.65 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).