1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea

C27H32ClN3O2S — CID 123845628

IUPAC1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea
SMILESCCNC(=S)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1
InChIInChI=1S/C27H32ClN3O2S/c1-2-29-27(34)30-15-22-13-21(32)14-25(33-22)31-16-20(26-23(28)4-3-5-24(26)31)12-17-6-8-18(9-7-17)19-10-11-19/h3-9,16,19,21-22,25,32H,2,10-15H2,1H3,(H2,29,30,34)
InChIKeyLZKWRBCJOPRWIU-UHFFFAOYSA-N
MW498.09 g/mol
LogP5.29
Rot. Bonds7

About 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea

1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea (PubChem CID 123845628) has the molecular formula C27H32ClN3O2S and a molecular weight of 498.09 g/mol. Its IUPAC name is 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea
PubChem CID123845628
Molecular FormulaC27H32ClN3O2S
Molecular Weight498.09 g/mol
Exact Mass497.19
IUPAC Name1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea
SMILESCCNC(=S)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1
InChIInChI=1S/C27H32ClN3O2S/c1-2-29-27(34)30-15-22-13-21(32)14-25(33-22)31-16-20(26-23(28)4-3-5-24(26)31)12-17-6-8-18(9-7-17)19-10-11-19/h3-9,16,19,21-22,25,32H,2,10-15H2,1H3,(H2,29,30,34)
InChIKeyLZKWRBCJOPRWIU-UHFFFAOYSA-N
XLogP5.29
TPSA58.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.09
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea?
The IUPAC name of 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea (CID 123845628) is 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea?
The canonical SMILES for 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea is CCNC(=S)NCC1CC(O)CC(n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)O1.
What is the InChIKey of 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea?
The InChIKey is LZKWRBCJOPRWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2S/c1-2-29-27(34)30-15-22-13-21(32)14-25(33-22)31-16-20(26-23(28)4-3-5-24(26)31)12-17-6-8-18(9-7-17)19-10-11-19/h3-9,16,19,21-22,25,32H,2,10-15H2,1H3,(H2,29,30,34).
What are the key properties of 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea?
1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea has a molecular weight of 498.09 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[4-chloro-3-[(4-cyclopropylphenyl)methyl]indol-1-yl]-4-hydroxyoxan-2-yl]methyl]-3-ethylthiourea is sourced from PubChem (CID 123845628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).