(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate

C29H33NO2S — CID 129098978

IUPAC(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate
SMILESC=CC/C(=C\C)Sc1c(C)cccc1[C@H](C)NC(=O)OCC1C(C=C)=C(C)c2ccccc21
InChIInChI=1S/C29H33NO2S/c1-7-13-22(8-2)33-28-19(4)14-12-17-25(28)21(6)30-29(31)32-18-27-23(9-3)20(5)24-15-10-11-16-26(24)27/h7-12,14-17,21,27H,1,3,13,18H2,2,4-6H3,(H,30,31)/b22-8+/t21-,27?/m0/s1
InChIKeyZIGKDZPKHJTPJW-ZIYDPDOVSA-N
MW459.66 g/mol
LogP8.11
Rot. Bonds9

About (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate

(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate (PubChem CID 129098978) has the molecular formula C29H33NO2S and a molecular weight of 459.66 g/mol. Its IUPAC name is (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate.

Molecular Properties

Compound Name(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate
PubChem CID129098978
Molecular FormulaC29H33NO2S
Molecular Weight459.66 g/mol
Exact Mass459.22
IUPAC Name(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate
SMILESC=CC/C(=C\C)Sc1c(C)cccc1[C@H](C)NC(=O)OCC1C(C=C)=C(C)c2ccccc21
InChIInChI=1S/C29H33NO2S/c1-7-13-22(8-2)33-28-19(4)14-12-17-25(28)21(6)30-29(31)32-18-27-23(9-3)20(5)24-15-10-11-16-26(24)27/h7-12,14-17,21,27H,1,3,13,18H2,2,4-6H3,(H,30,31)/b22-8+/t21-,27?/m0/s1
InChIKeyZIGKDZPKHJTPJW-ZIYDPDOVSA-N
XLogP8.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate?
The IUPAC name of (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate (CID 129098978) is (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate.
What is the SMILES notation for (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate?
The canonical SMILES for (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate is C=CC/C(=C\C)Sc1c(C)cccc1[C@H](C)NC(=O)OCC1C(C=C)=C(C)c2ccccc21.
What is the InChIKey of (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate?
The InChIKey is ZIGKDZPKHJTPJW-ZIYDPDOVSA-N. The full InChI is InChI=1S/C29H33NO2S/c1-7-13-22(8-2)33-28-19(4)14-12-17-25(28)21(6)30-29(31)32-18-27-23(9-3)20(5)24-15-10-11-16-26(24)27/h7-12,14-17,21,27H,1,3,13,18H2,2,4-6H3,(H,30,31)/b22-8+/t21-,27?/m0/s1.
What are the key properties of (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate?
(2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate has a molecular weight of 459.66 g/mol, XLogP of 8.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenyl-3-methyl-1H-inden-1-yl)methyl N-[(1S)-1-[2-[(2E)-hexa-2,5-dien-3-yl]sulfanyl-3-methylphenyl]ethyl]carbamate is sourced from PubChem (CID 129098978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).