3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene

C30H38ClN3O3 — CID 176997147

IUPAC3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene
SMILESC=CC.Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC2CCOCC2)C(=O)C3(C)C)CN(C=O)C1
InChIInChI=1S/C27H32ClN3O3.C3H6/c1-18-21(5-4-6-23(18)28)27(15-30(16-27)17-32)29-20-7-8-22-24(13-20)31(25(33)26(22,2)3)14-19-9-11-34-12-10-19;1-3-2/h4-8,13,17,19,29H,9-12,14-16H2,1-3H3;3H,1H2,2H3
InChIKeySBWQANMQZPGMLY-UHFFFAOYSA-N
MW524.11 g/mol
LogP5.67
Rot. Bonds6

About 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene

3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene (PubChem CID 176997147) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene
PubChem CID176997147
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC Name3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene
SMILESC=CC.Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC2CCOCC2)C(=O)C3(C)C)CN(C=O)C1
InChIInChI=1S/C27H32ClN3O3.C3H6/c1-18-21(5-4-6-23(18)28)27(15-30(16-27)17-32)29-20-7-8-22-24(13-20)31(25(33)26(22,2)3)14-19-9-11-34-12-10-19;1-3-2/h4-8,13,17,19,29H,9-12,14-16H2,1-3H3;3H,1H2,2H3
InChIKeySBWQANMQZPGMLY-UHFFFAOYSA-N
XLogP5.67
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene (CID 176997147) is 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene is C=CC.Cc1c(Cl)cccc1C1(Nc2ccc3c(c2)N(CC2CCOCC2)C(=O)C3(C)C)CN(C=O)C1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene?
The InChIKey is SBWQANMQZPGMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3.C3H6/c1-18-21(5-4-6-23(18)28)27(15-30(16-27)17-32)29-20-7-8-22-24(13-20)31(25(33)26(22,2)3)14-19-9-11-34-12-10-19;1-3-2/h4-8,13,17,19,29H,9-12,14-16H2,1-3H3;3H,1H2,2H3.
What are the key properties of 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene?
3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene has a molecular weight of 524.11 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-3-[[3,3-dimethyl-1-(oxan-4-ylmethyl)-2-oxoindol-6-yl]amino]azetidine-1-carbaldehyde;prop-1-ene is sourced from PubChem (CID 176997147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).