5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

C24H26N4O3S — CID 138569545

IUPAC5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc2c(c1)CCN2C(=S)NC1CC1
InChIInChI=1S/C24H26N4O3S/c1-4-21(17-12-18(23(25)29)22(30-3)13-19(17)26-2)31-16-7-8-20-14(11-16)9-10-28(20)24(32)27-15-5-6-15/h4,7-8,11-13,15H,2,5-6,9-10H2,1,3H3,(H2,25,29)(H,27,32)/b21-4+
InChIKeyNAKHVDYZNCNGOF-IPBDZQFASA-N
MW450.56 g/mol
LogP3.97
Rot. Bonds7

About 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide

5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (PubChem CID 138569545) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.

Molecular Properties

Compound Name5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
PubChem CID138569545
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide
SMILESC=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc2c(c1)CCN2C(=S)NC1CC1
InChIInChI=1S/C24H26N4O3S/c1-4-21(17-12-18(23(25)29)22(30-3)13-19(17)26-2)31-16-7-8-20-14(11-16)9-10-28(20)24(32)27-15-5-6-15/h4,7-8,11-13,15H,2,5-6,9-10H2,1,3H3,(H2,25,29)(H,27,32)/b21-4+
InChIKeyNAKHVDYZNCNGOF-IPBDZQFASA-N
XLogP3.97
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 38198162
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-5-methylsulfonyl-2,3-dihydroindole-1-carboxamide
CID 24736687
1-(5-methoxy-2,3-dihydroindol-1-yl)-3-(methylamino)propan-1-one
CID 83624058
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)propan-1-one
CID 83624052
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)ethanone;hydrochloride
CID 119310079
(2S)-2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 119310076
5-(5-methoxy-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 110742280
N-cyclopropyl-2,4-dimethoxybenzamide
CID 4576292
(4-chlorophenyl)-(5-methoxy-2,3-dihydroindol-1-yl)methanone
CID 110714075
(5-methoxy-2,3-dihydroindol-1-yl)-pyrrolidin-3-ylmethanone;hydrochloride
CID 119760457
2-amino-1-(5-methoxy-2,3-dihydroindol-1-yl)-2-(oxan-4-yl)ethanone
CID 120790812
N-cyclopentyl-2,3-dihydroindole-1-carbothioamide
CID 19686662

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The IUPAC name of 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide (CID 138569545) is 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide.
What is the SMILES notation for 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The canonical SMILES for 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is C=Nc1cc(OC)c(C(N)=O)cc1/C(=C\C)Oc1ccc2c(c1)CCN2C(=S)NC1CC1.
What is the InChIKey of 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
The InChIKey is NAKHVDYZNCNGOF-IPBDZQFASA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-4-21(17-12-18(23(25)29)22(30-3)13-19(17)26-2)31-16-7-8-20-14(11-16)9-10-28(20)24(32)27-15-5-6-15/h4,7-8,11-13,15H,2,5-6,9-10H2,1,3H3,(H2,25,29)(H,27,32)/b21-4+.
What are the key properties of 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide?
5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide has a molecular weight of 450.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-[[1-(cyclopropylcarbamothioyl)-2,3-dihydroindol-5-yl]oxy]prop-1-enyl]-2-methoxy-4-(methylideneamino)benzamide is sourced from PubChem (CID 138569545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).